2-(methylsulfanylmethyl)buta-1,3-diene

C6H10S — CID 15026669

IUPAC2-(methylsulfanylmethyl)buta-1,3-diene
SMILESC=CC(=C)CSC
InChIInChI=1S/C6H10S/c1-4-6(2)5-7-3/h4H,1-2,5H2,3H3
InChIKeyVYFZNROBJZGODZ-UHFFFAOYSA-N
MW114.21 g/mol
LogP2.09
Rot. Bonds3

About 2-(methylsulfanylmethyl)buta-1,3-diene

2-(methylsulfanylmethyl)buta-1,3-diene (PubChem CID 15026669) has the molecular formula C6H10S and a molecular weight of 114.21 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)buta-1,3-diene.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)buta-1,3-diene
PubChem CID15026669
Molecular FormulaC6H10S
Molecular Weight114.21 g/mol
Exact Mass114.05
IUPAC Name2-(methylsulfanylmethyl)buta-1,3-diene
SMILESC=CC(=C)CSC
InChIInChI=1S/C6H10S/c1-4-6(2)5-7-3/h4H,1-2,5H2,3H3
InChIKeyVYFZNROBJZGODZ-UHFFFAOYSA-N
XLogP2.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.21
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-Butene, 2-methyl-4-(methylthio)-
CID 6453823
4,5-Dihydrothiophene, 3-methyl-
CID 145361
4-(Methylsulfanyl)but-1-ene
CID 548387
3-Buten-1-yl ethenyl sulfide
CID 552069
(1Z)-1-(Ethylthio)-3-methyl-1,3-butadiene
CID 13115305
1,3-Butadiene, 1-(ethylthio)-3-methyl-
CID 5369202
(1E)-1-butylsulfanyl-3-methylbuta-1,3-diene
CID 13115306
(1Z)-1-tert-butylsulfanyl-3-methylbuta-1,3-diene
CID 13115309
Butenyl ethyl sulfide
CID 142025
1-Ethylthio-3-methyl-1,3-butadiene
CID 567276
5-(Methylsulfanyl)pent-1-ene
CID 12659798
4-methyl-2H-thiopyran
CID 18974596

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)buta-1,3-diene?
The IUPAC name of 2-(methylsulfanylmethyl)buta-1,3-diene (CID 15026669) is 2-(methylsulfanylmethyl)buta-1,3-diene.
What is the SMILES notation for 2-(methylsulfanylmethyl)buta-1,3-diene?
The canonical SMILES for 2-(methylsulfanylmethyl)buta-1,3-diene is C=CC(=C)CSC.
What is the InChIKey of 2-(methylsulfanylmethyl)buta-1,3-diene?
The InChIKey is VYFZNROBJZGODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S/c1-4-6(2)5-7-3/h4H,1-2,5H2,3H3.
What are the key properties of 2-(methylsulfanylmethyl)buta-1,3-diene?
2-(methylsulfanylmethyl)buta-1,3-diene has a molecular weight of 114.21 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)buta-1,3-diene is sourced from PubChem (CID 15026669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).