(3E)-4,5-dimethylhexa-1,3,5-triene-2-thiol

C8H12S — CID 176921719

IUPAC(3E)-4,5-dimethylhexa-1,3,5-triene-2-thiol
SMILESC=C(S)/C=C(\C)C(=C)C
InChIInChI=1S/C8H12S/c1-6(2)7(3)5-8(4)9/h5,9H,1,4H2,2-3H3/b7-5+
InChIKeyHAHPRYKIQJDZPN-FNORWQNLSA-N
MW140.25 g/mol
LogP2.95
Rot. Bonds2

About (3E)-4,5-dimethylhexa-1,3,5-triene-2-thiol

(3E)-4,5-dimethylhexa-1,3,5-triene-2-thiol (PubChem CID 176921719) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is (3E)-4,5-dimethylhexa-1,3,5-triene-2-thiol.

Molecular Properties

Compound Name(3E)-4,5-dimethylhexa-1,3,5-triene-2-thiol
PubChem CID176921719
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name(3E)-4,5-dimethylhexa-1,3,5-triene-2-thiol
SMILESC=C(S)/C=C(\C)C(=C)C
InChIInChI=1S/C8H12S/c1-6(2)7(3)5-8(4)9/h5,9H,1,4H2,2-3H3/b7-5+
InChIKeyHAHPRYKIQJDZPN-FNORWQNLSA-N
XLogP2.95
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 52.95
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'}

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Related Compounds

(3Z)-5-chloro-2,3-dimethylhexa-1,3,5-triene;ethane
CID 143320084
(1Z)-2,3-dimethylbuta-1,3-dien-1-ol
CID 143116210
methyl (2E)-3,4-dimethylpenta-2,4-dienoate
CID 12685430
(3Z)-5-ethoxy-2,3-dimethylhexa-1,3,5-triene
CID 143876381
(2Z,4Z)-3-ethenyl-5,6-dimethylhepta-2,4,6-trien-2-amine
CID 153376164
(NZ)-N-[(3E)-1,1,1-trifluoro-4,5-dimethylhexa-3,5-dien-2-ylidene]hydroxylamine
CID 169488452
azane;(3Z)-5-ethenyl-2,3,6-trimethylhepta-1,3,5-triene;molecular hydrogen
CID 153376220
2-methylbut-2-ene;prop-1-ene-2-thiol
CID 156752035
(3Z,7Z)-2,3-dimethyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;ethane
CID 145064081
[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]thallium
CID 142529132
2,3,5-trimethylhexa-1,3-diene
CID 572950
2,3-dimethylbuta-1,3-dienylboronic acid
CID 58956895

Frequently Asked Questions

What is the IUPAC name of (3E)-4,5-dimethylhexa-1,3,5-triene-2-thiol?
The IUPAC name of (3E)-4,5-dimethylhexa-1,3,5-triene-2-thiol (CID 176921719) is (3E)-4,5-dimethylhexa-1,3,5-triene-2-thiol.
What is the SMILES notation for (3E)-4,5-dimethylhexa-1,3,5-triene-2-thiol?
The canonical SMILES for (3E)-4,5-dimethylhexa-1,3,5-triene-2-thiol is C=C(S)/C=C(\C)C(=C)C.
What is the InChIKey of (3E)-4,5-dimethylhexa-1,3,5-triene-2-thiol?
The InChIKey is HAHPRYKIQJDZPN-FNORWQNLSA-N. The full InChI is InChI=1S/C8H12S/c1-6(2)7(3)5-8(4)9/h5,9H,1,4H2,2-3H3/b7-5+.
What are the key properties of (3E)-4,5-dimethylhexa-1,3,5-triene-2-thiol?
(3E)-4,5-dimethylhexa-1,3,5-triene-2-thiol has a molecular weight of 140.25 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4,5-dimethylhexa-1,3,5-triene-2-thiol is sourced from PubChem (CID 176921719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).