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tert-Amylthiol

CAT: 0572-TRC-A635550-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A635550-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1679-09-0
Synonyms
1,1-Dimethyl-1-propanethiol; 2-Ethyl-2-propanethiol; 2-Methyl-2-butanethiol; NSC 229571; NSC 60251; tert-Amyl mercaptan; tert-Pentyl mercaptan
Hazard Statement
Highly flammable liquid and vapour; UN number: UN1993; Packing Group: II
Purity
>95% (GC)
Smiles
SC(C)(C)CC
Molecular Formula
C5H12S
Molecular Weight
104.21
InChI
InChI=1S/C5H12S/c1-4-5(2,3)6/h6H,4H2,1-3H3
Additionnal Information
IUPAC name: 2-methylbutane-2-thiol
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

tert-Amylthiol
CAS Number1679-09-0
PubChem CID15511
IUPAC Name2-methylbutane-2-thiol
Molecular FormulaC5H12S
Molecular Weight104.22
XLogP2
Topological Polar Surface Area1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count6
Formal Charge0
Complexity39
SMILES
CCC(C)(C)S
InChI
InChI=1S/C5H12S/c1-4-5(2,3)6/h6H,4H2,1-3H3
InChIKey
IQIBYAHJXQVQGB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of tert-Amylthiol
CAS: 1679-09-0
CID: 15511
Formula: C5H12S
MW: 104.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight104.22
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass104.06597156
Monoisotopic Mass104.06597156
Topological Polar Surface Area1 Ų
Heavy Atom Count6
Formal Charge0
Complexity39.2
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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