(3E)-6-methylhepta-1,3,5-triene-3-thiol

C8H12S — CID 118400395

IUPAC(3E)-6-methylhepta-1,3,5-triene-3-thiol
SMILESC=C/C(S)=C\C=C(C)C
InChIInChI=1S/C8H12S/c1-4-8(9)6-5-7(2)3/h4-6,9H,1H2,2-3H3/b8-6+
InChIKeyDONTWUZANPRVHR-SOFGYWHQSA-N
MW140.25 g/mol
LogP2.95
Rot. Bonds2

About (3E)-6-methylhepta-1,3,5-triene-3-thiol

(3E)-6-methylhepta-1,3,5-triene-3-thiol (PubChem CID 118400395) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is (3E)-6-methylhepta-1,3,5-triene-3-thiol.

Molecular Properties

Compound Name(3E)-6-methylhepta-1,3,5-triene-3-thiol
PubChem CID118400395
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name(3E)-6-methylhepta-1,3,5-triene-3-thiol
SMILESC=C/C(S)=C\C=C(C)C
InChIInChI=1S/C8H12S/c1-4-8(9)6-5-7(2)3/h4-6,9H,1H2,2-3H3/b8-6+
InChIKeyDONTWUZANPRVHR-SOFGYWHQSA-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

ethane;(3E)-hexa-1,3,5-triene-3-thiol
CID 144755251
(3Z)-3,6-dimethylhepta-1,3,5-triene;ethane;2-methylprop-1-ene
CID 145084506
ethanethioic S-acid;prop-1-ene
CID 174856563
(3E)-3-ethenyl-6-methylhepta-1,3,5-trien-2-amine
CID 144989388
ethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene
CID 142400872
(4E)-4-ethenyl-2,7-dimethylocta-4,6-dien-3-one
CID 142078269
N-[(3E)-6-methylhepta-1,3,5-trien-3-yl]formamide
CID 142315357
(2E)-2-ethenyl-N,N,5-trimethylhexa-2,4-dienamide
CID 143537034
bis(prop-2-enethioic S-acid);zinc
CID 87206809
5-methylhexa-2,4-dien-2-ol
CID 173388590
prop-2-enoic acid;sulfanol
CID 159751366
tris(but-3-en-2-one);tungsten
CID 54606302

Frequently Asked Questions

What is the IUPAC name of (3E)-6-methylhepta-1,3,5-triene-3-thiol?
The IUPAC name of (3E)-6-methylhepta-1,3,5-triene-3-thiol (CID 118400395) is (3E)-6-methylhepta-1,3,5-triene-3-thiol.
What is the SMILES notation for (3E)-6-methylhepta-1,3,5-triene-3-thiol?
The canonical SMILES for (3E)-6-methylhepta-1,3,5-triene-3-thiol is C=C/C(S)=C\C=C(C)C.
What is the InChIKey of (3E)-6-methylhepta-1,3,5-triene-3-thiol?
The InChIKey is DONTWUZANPRVHR-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H12S/c1-4-8(9)6-5-7(2)3/h4-6,9H,1H2,2-3H3/b8-6+.
What are the key properties of (3E)-6-methylhepta-1,3,5-triene-3-thiol?
(3E)-6-methylhepta-1,3,5-triene-3-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)-6-methylhepta-1,3,5-triene-3-thiol is sourced from PubChem (CID 118400395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).