(1E)-3-methyl-1-methylsulfanylbuta-1,3-diene

C6H10S — CID 14351112

IUPAC(1E)-3-methyl-1-methylsulfanylbuta-1,3-diene
SMILESC=C(C)/C=C/SC
InChIInChI=1S/C6H10S/c1-6(2)4-5-7-3/h4-5H,1H2,2-3H3/b5-4+
InChIKeyOBQCEHWRSMNESO-SNAWJCMRSA-N
MW114.21 g/mol
LogP2.44
Rot. Bonds2

About (1E)-3-methyl-1-methylsulfanylbuta-1,3-diene

(1E)-3-methyl-1-methylsulfanylbuta-1,3-diene (PubChem CID 14351112) has the molecular formula C6H10S and a molecular weight of 114.21 g/mol. Its IUPAC name is (1E)-3-methyl-1-methylsulfanylbuta-1,3-diene.

Molecular Properties

Compound Name(1E)-3-methyl-1-methylsulfanylbuta-1,3-diene
PubChem CID14351112
Molecular FormulaC6H10S
Molecular Weight114.21 g/mol
Exact Mass114.05
IUPAC Name(1E)-3-methyl-1-methylsulfanylbuta-1,3-diene
SMILESC=C(C)/C=C/SC
InChIInChI=1S/C6H10S/c1-6(2)4-5-7-3/h4-5H,1H2,2-3H3/b5-4+
InChIKeyOBQCEHWRSMNESO-SNAWJCMRSA-N
XLogP2.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.21
LogP ≤ 52.44
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-(Methylthio)-1-butene, (1E)-
CID 5368103
1-Buten-1-yl methyl sulfide
CID 519416
Butenyl sulfide
CID 53858215
(1Z)-1-(Ethylthio)-3-methyl-1,3-butadiene
CID 13115305
1-(Methylthio)-1-butene, (1Z)-
CID 5368102
1,3-Butadiene, 3-methyl-1,1-bis(methylthio)-
CID 589299
1,3-Butadiene, 1-(ethylthio)-3-methyl-
CID 5369202
(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
(E)-1-methylsulfanylpent-1-ene
CID 13814696
4-methyl-2H-thiopyran
CID 18974596

Frequently Asked Questions

What is the IUPAC name of (1E)-3-methyl-1-methylsulfanylbuta-1,3-diene?
The IUPAC name of (1E)-3-methyl-1-methylsulfanylbuta-1,3-diene (CID 14351112) is (1E)-3-methyl-1-methylsulfanylbuta-1,3-diene.
What is the SMILES notation for (1E)-3-methyl-1-methylsulfanylbuta-1,3-diene?
The canonical SMILES for (1E)-3-methyl-1-methylsulfanylbuta-1,3-diene is C=C(C)/C=C/SC.
What is the InChIKey of (1E)-3-methyl-1-methylsulfanylbuta-1,3-diene?
The InChIKey is OBQCEHWRSMNESO-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H10S/c1-6(2)4-5-7-3/h4-5H,1H2,2-3H3/b5-4+.
What are the key properties of (1E)-3-methyl-1-methylsulfanylbuta-1,3-diene?
(1E)-3-methyl-1-methylsulfanylbuta-1,3-diene has a molecular weight of 114.21 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-methyl-1-methylsulfanylbuta-1,3-diene is sourced from PubChem (CID 14351112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).