(2E,4Z)-2-methylhepta-2,4-diene-1-thiol

C8H14S — CID 145391343

IUPAC(2E,4Z)-2-methylhepta-2,4-diene-1-thiol
SMILESCC/C=C\C=C(/C)CS
InChIInChI=1S/C8H14S/c1-3-4-5-6-8(2)7-9/h4-6,9H,3,7H2,1-2H3/b5-4-,8-6+
InChIKeyJWBNYIAKCZRJEE-GSGSLZOQSA-N
MW142.27 g/mol
LogP2.83
Rot. Bonds3

About (2E,4Z)-2-methylhepta-2,4-diene-1-thiol

(2E,4Z)-2-methylhepta-2,4-diene-1-thiol (PubChem CID 145391343) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is (2E,4Z)-2-methylhepta-2,4-diene-1-thiol.

Molecular Properties

Compound Name(2E,4Z)-2-methylhepta-2,4-diene-1-thiol
PubChem CID145391343
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name(2E,4Z)-2-methylhepta-2,4-diene-1-thiol
SMILESCC/C=C\C=C(/C)CS
InChIInChI=1S/C8H14S/c1-3-4-5-6-8(2)7-9/h4-6,9H,3,7H2,1-2H3/b5-4-,8-6+
InChIKeyJWBNYIAKCZRJEE-GSGSLZOQSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2E,4Z)-2-methylhepta-2,4-diene-1-thiol 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

(2E,4E)-2-methylhepta-2,4-dien-1-ol
CID 173250100
ethane;(2E,4Z)-hepta-2,4-dien-2-ol
CID 142115176
(2Z,4Z)-N-methylhepta-2,4-dien-2-amine
CID 89431682
(5E)-octa-3,5-diene
CID 173104147
(2E,4Z)-N-ethylhepta-2,4-dien-2-amine
CID 166776251
(4E,6Z)-2-amino-4-methylnona-4,6-dienoic acid
CID 163683229
(2E,4Z)-2-methylhepta-2,4-dienamide
CID 143129883
4-methylnona-4,6-dien-3-ol
CID 90740001
[(2Z,4Z)-hepta-2,4-dien-2-yl]-methoxyazanium
CID 142322439
(2E,4Z)-1-amino-2-methylhepta-2,4-dien-1-ol
CID 163982381
(2E,4E)-2-[(E)-2-methylbut-1-enyl]hepta-2,4-dienenitrile
CID 167485877
ethane;(3Z,5Z)-octa-3,5-diene
CID 142104932

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-methylhepta-2,4-diene-1-thiol?
The IUPAC name of (2E,4Z)-2-methylhepta-2,4-diene-1-thiol (CID 145391343) is (2E,4Z)-2-methylhepta-2,4-diene-1-thiol.
What is the SMILES notation for (2E,4Z)-2-methylhepta-2,4-diene-1-thiol?
The canonical SMILES for (2E,4Z)-2-methylhepta-2,4-diene-1-thiol is CC/C=C\C=C(/C)CS.
What is the InChIKey of (2E,4Z)-2-methylhepta-2,4-diene-1-thiol?
The InChIKey is JWBNYIAKCZRJEE-GSGSLZOQSA-N. The full InChI is InChI=1S/C8H14S/c1-3-4-5-6-8(2)7-9/h4-6,9H,3,7H2,1-2H3/b5-4-,8-6+.
What are the key properties of (2E,4Z)-2-methylhepta-2,4-diene-1-thiol?
(2E,4Z)-2-methylhepta-2,4-diene-1-thiol has a molecular weight of 142.27 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-methylhepta-2,4-diene-1-thiol is sourced from PubChem (CID 145391343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).