(1E)-1-ethylsulfanyl-3-methylbuta-1,3-diene

C7H12S — CID 5369202

IUPAC(1E)-1-ethylsulfanyl-3-methylbuta-1,3-diene
SMILESC=C(C)/C=C/SCC
InChIInChI=1S/C7H12S/c1-4-8-6-5-7(2)3/h5-6H,2,4H2,1,3H3/b6-5+
InChIKeyFQARMWMWBYNDJR-AATRIKPKSA-N
MW128.24 g/mol
LogP2.83
Rot. Bonds3

About (1E)-1-ethylsulfanyl-3-methylbuta-1,3-diene

(1E)-1-ethylsulfanyl-3-methylbuta-1,3-diene (PubChem CID 5369202) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is (1E)-1-ethylsulfanyl-3-methylbuta-1,3-diene.

Molecular Properties

Compound Name(1E)-1-ethylsulfanyl-3-methylbuta-1,3-diene
PubChem CID5369202
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name(1E)-1-ethylsulfanyl-3-methylbuta-1,3-diene
SMILESC=C(C)/C=C/SCC
InChIInChI=1S/C7H12S/c1-4-8-6-5-7(2)3/h5-6H,2,4H2,1,3H3/b6-5+
InChIKeyFQARMWMWBYNDJR-AATRIKPKSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.83
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
1-Butene, 2-methyl-4-(methylthio)-
CID 6453823
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)-
CID 5367926
1,3-Butadiene, 1-[(1-methylethyl)thio]-, (E)-
CID 5367963
(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
(1Z)-1-ethylsulfanylbuta-1,3-diene
CID 12385658

Frequently Asked Questions

What is the IUPAC name of (1E)-1-ethylsulfanyl-3-methylbuta-1,3-diene?
The IUPAC name of (1E)-1-ethylsulfanyl-3-methylbuta-1,3-diene (CID 5369202) is (1E)-1-ethylsulfanyl-3-methylbuta-1,3-diene.
What is the SMILES notation for (1E)-1-ethylsulfanyl-3-methylbuta-1,3-diene?
The canonical SMILES for (1E)-1-ethylsulfanyl-3-methylbuta-1,3-diene is C=C(C)/C=C/SCC.
What is the InChIKey of (1E)-1-ethylsulfanyl-3-methylbuta-1,3-diene?
The InChIKey is FQARMWMWBYNDJR-AATRIKPKSA-N. The full InChI is InChI=1S/C7H12S/c1-4-8-6-5-7(2)3/h5-6H,2,4H2,1,3H3/b6-5+.
What are the key properties of (1E)-1-ethylsulfanyl-3-methylbuta-1,3-diene?
(1E)-1-ethylsulfanyl-3-methylbuta-1,3-diene has a molecular weight of 128.24 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-ethylsulfanyl-3-methylbuta-1,3-diene is sourced from PubChem (CID 5369202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).