Butyl Methyl Sulfide

CAT: 0127-OR1077369Size: 5 mLDry Ice: NoHazardous: No

1 / 1

CAT#:0127-OR1077369Size:5 mL

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

628-29-5

MDL Number

MFCD00015256

Purity

>98.0%

Smiles

CCCCSC

Chemical Information

Butyl methyl sulfide

1-(methylthio)-Butane is an aliphatic sulfide.

CAS Number	628-29-5
PubChem CID	12339
IUPAC Name	1-methylsulfanylbutane
Molecular Formula	C5H12S
Molecular Weight	104.22
XLogP	2.1
Topological Polar Surface Area	25.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Heavy Atom Count	6
Formal Charge	0
Complexity	19

SMILES

CCCCSC

InChI

InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3

InChIKey

WCXXISMIJBRDQK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 628-29-5

CID: 12339

Formula: C5H12S

MW: 104.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	104.22
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	104.06597156
Monoisotopic Mass	104.06597156
Topological Polar Surface Area	25.3 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	19.9
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1015158-01	Tert-Butyl Sulfide
OR1014307-01	N-Butyl Sulfide
OR1028231-01	Butyl Ethyl Sulfide
BUP18359-01	Allyl Methyl Sulfide
OR1029206-01	Methyl Propyl Sulfide
OR1028408-01	Heptyl Methyl Sulfide
OR1042606-01	Isopropyl methyl sulfide
OR1027043-01	Decyl Methyl Sulfide
OR322205-01	Methyl MethylsulfinylMethyl sulfide
OR1012365-01	Benzyl Methyl Sulfide