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1- (Ethylthio) naphthalene

CAT: 0127-OR1097190-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1097190-01Size:250 mg
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CAS Number
17539-31-0
MDL Number
MFCD11521263
Purity
95%
Smiles
S (CC) c1c2c (ccc1) cccc2

Chemical Information

1-(Ethylthio)naphthalene
CAS Number17539-31-0
PubChem CID12259273
IUPAC Name1-ethylsulfanylnaphthalene
Molecular FormulaC12H12S
Molecular Weight188.29
XLogP4
Topological Polar Surface Area25.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity155
SMILES
CCSC1=CC=CC2=CC=CC=C21
InChI
InChI=1S/C12H12S/c1-2-13-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3
InChIKey
KSADSZUNUVNDEC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(Ethylthio)naphthalene
CAS: 17539-31-0
CID: 12259273
Formula: C12H12S
MW: 188.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight188.29
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass188.06597156
Monoisotopic Mass188.06597156
Topological Polar Surface Area25.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity155
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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T205956-01Naphthalene
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