(3E)-3-methyl-4-propan-2-ylsulfanylhexa-1,3,5-triene

C10H16S — CID 142183712

IUPAC(3E)-3-methyl-4-propan-2-ylsulfanylhexa-1,3,5-triene
SMILESC=C/C(C)=C(\C=C)SC(C)C
InChIInChI=1S/C10H16S/c1-6-9(5)10(7-2)11-8(3)4/h6-8H,1-2H2,3-5H3/b10-9+
InChIKeyNFJCCOBQAVHXFA-MDZDMXLPSA-N
MW168.30 g/mol
LogP3.77
Rot. Bonds4

About (3E)-3-methyl-4-propan-2-ylsulfanylhexa-1,3,5-triene

(3E)-3-methyl-4-propan-2-ylsulfanylhexa-1,3,5-triene (PubChem CID 142183712) has the molecular formula C10H16S and a molecular weight of 168.30 g/mol. Its IUPAC name is (3E)-3-methyl-4-propan-2-ylsulfanylhexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-3-methyl-4-propan-2-ylsulfanylhexa-1,3,5-triene
PubChem CID142183712
Molecular FormulaC10H16S
Molecular Weight168.30 g/mol
Exact Mass168.10
IUPAC Name(3E)-3-methyl-4-propan-2-ylsulfanylhexa-1,3,5-triene
SMILESC=C/C(C)=C(\C=C)SC(C)C
InChIInChI=1S/C10H16S/c1-6-9(5)10(7-2)11-8(3)4/h6-8H,1-2H2,3-5H3/b10-9+
InChIKeyNFJCCOBQAVHXFA-MDZDMXLPSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.30
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E)-3-methyl-4-propan-2-ylsulfanylhexa-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1Z)-1-tert-butylsulfanyl-3-methylbuta-1,3-diene
CID 13115309
(E)-1-fluoro-2-methyl-1-[(2E)-penta-2,4-dienyl]sulfanylbut-1-ene
CID 162749753
2-(Ethylthio)-6,10-dimethyl-1,3,5,9-undecatetraene
CID 129804243
Butenyl(prenyl)thioether
CID 145865389
(2Z,4E)-1-ethylsulfanyl-6-methylhepta-2,4-diene
CID 59977214
5-Tert-butylsulfanylpenta-1,3-diene
CID 86179629
(3Z,5Z)-4-methyl-7-methylsulfanylocta-1,3,5-triene
CID 88555116
(3Z)-6-methyl-5-propylsulfanylhepta-1,3,5-triene
CID 88559418
(3Z)-3-[(2Z)-3-methylpenta-2,4-dienylidene]thiophene
CID 88581324
(3Z,5E)-4-ethylsulfanyl-5,8-dimethylnona-1,3,5,7-tetraene
CID 88673509
(3Z,5Z)-2-methyl-7-prop-1-en-2-ylsulfanylhepta-1,3,5-triene
CID 88865508
2,3-Dimethyl-1,1-dimethylidenethiophene
CID 89005495

Frequently Asked Questions

What is the IUPAC name of (3E)-3-methyl-4-propan-2-ylsulfanylhexa-1,3,5-triene?
The IUPAC name of (3E)-3-methyl-4-propan-2-ylsulfanylhexa-1,3,5-triene (CID 142183712) is (3E)-3-methyl-4-propan-2-ylsulfanylhexa-1,3,5-triene.
What is the SMILES notation for (3E)-3-methyl-4-propan-2-ylsulfanylhexa-1,3,5-triene?
The canonical SMILES for (3E)-3-methyl-4-propan-2-ylsulfanylhexa-1,3,5-triene is C=C/C(C)=C(\C=C)SC(C)C.
What is the InChIKey of (3E)-3-methyl-4-propan-2-ylsulfanylhexa-1,3,5-triene?
The InChIKey is NFJCCOBQAVHXFA-MDZDMXLPSA-N. The full InChI is InChI=1S/C10H16S/c1-6-9(5)10(7-2)11-8(3)4/h6-8H,1-2H2,3-5H3/b10-9+.
What are the key properties of (3E)-3-methyl-4-propan-2-ylsulfanylhexa-1,3,5-triene?
(3E)-3-methyl-4-propan-2-ylsulfanylhexa-1,3,5-triene has a molecular weight of 168.30 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-methyl-4-propan-2-ylsulfanylhexa-1,3,5-triene is sourced from PubChem (CID 142183712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).