3-methyl-1-methylsulfanylbut-1-ene

C6H12S — CID 85440589

IUPAC3-methyl-1-methylsulfanylbut-1-ene
SMILESCSC=CC(C)C
InChIInChI=1S/C6H12S/c1-6(2)4-5-7-3/h4-6H,1-3H3
InChIKeyNSTUEQSEIIVAQT-UHFFFAOYSA-N
MW116.23 g/mol
LogP2.52
Rot. Bonds2

About 3-methyl-1-methylsulfanylbut-1-ene

3-methyl-1-methylsulfanylbut-1-ene (PubChem CID 85440589) has the molecular formula C6H12S and a molecular weight of 116.23 g/mol. Its IUPAC name is 3-methyl-1-methylsulfanylbut-1-ene.

Molecular Properties

Compound Name3-methyl-1-methylsulfanylbut-1-ene
PubChem CID85440589
Molecular FormulaC6H12S
Molecular Weight116.23 g/mol
Exact Mass116.07
IUPAC Name3-methyl-1-methylsulfanylbut-1-ene
SMILESCSC=CC(C)C
InChIInChI=1S/C6H12S/c1-6(2)4-5-7-3/h4-6H,1-3H3
InChIKeyNSTUEQSEIIVAQT-UHFFFAOYSA-N
XLogP2.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.23
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(Methylthio)-1-butene, (1E)-
CID 5368103
Methyl 3-methyl-1-butenyl disulfide
CID 71587664
1-Buten-1-yl methyl sulfide
CID 519416
Butenyl sulfide
CID 53858215
4-(Methylsulfanyl)but-1-ene
CID 548387
(1Z)-1-(Ethylthio)-3-methyl-1,3-butadiene
CID 13115305
1-(Methylthio)-1-butene, (1Z)-
CID 5368102
1,3-Butadiene, 1-(ethylthio)-3-methyl-
CID 5369202
Butenyl ethyl sulfide
CID 142025
1-Ethylthio-3-methyl-1,3-butadiene
CID 567276
(E)-1-methylsulfanylpent-1-ene
CID 13814696
(e)-3-Methyl-1-butene-1-thiol
CID 18671126

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-methylsulfanylbut-1-ene?
The IUPAC name of 3-methyl-1-methylsulfanylbut-1-ene (CID 85440589) is 3-methyl-1-methylsulfanylbut-1-ene.
What is the SMILES notation for 3-methyl-1-methylsulfanylbut-1-ene?
The canonical SMILES for 3-methyl-1-methylsulfanylbut-1-ene is CSC=CC(C)C.
What is the InChIKey of 3-methyl-1-methylsulfanylbut-1-ene?
The InChIKey is NSTUEQSEIIVAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S/c1-6(2)4-5-7-3/h4-6H,1-3H3.
What are the key properties of 3-methyl-1-methylsulfanylbut-1-ene?
3-methyl-1-methylsulfanylbut-1-ene has a molecular weight of 116.23 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-methylsulfanylbut-1-ene is sourced from PubChem (CID 85440589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).