ethane;(3E,5Z)-5-methylhepta-1,3,5-triene-4-thiol

C10H18S — CID 144628766

IUPACethane;(3E,5Z)-5-methylhepta-1,3,5-triene-4-thiol
SMILESC=C/C=C(S)\C(C)=C/C.CC
InChIInChI=1S/C8H12S.C2H6/c1-4-6-8(9)7(3)5-2;1-2/h4-6,9H,1H2,2-3H3;1-2H3/b7-5-,8-6+;
InChIKeyKRJIFGUJCDUORR-KHCQPJBVSA-N
MW170.32 g/mol
LogP3.98
Rot. Bonds2

About ethane;(3E,5Z)-5-methylhepta-1,3,5-triene-4-thiol

ethane;(3E,5Z)-5-methylhepta-1,3,5-triene-4-thiol (PubChem CID 144628766) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is ethane;(3E,5Z)-5-methylhepta-1,3,5-triene-4-thiol.

Molecular Properties

Compound Nameethane;(3E,5Z)-5-methylhepta-1,3,5-triene-4-thiol
PubChem CID144628766
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Nameethane;(3E,5Z)-5-methylhepta-1,3,5-triene-4-thiol
SMILESC=C/C=C(S)\C(C)=C/C.CC
InChIInChI=1S/C8H12S.C2H6/c1-4-6-8(9)7(3)5-2;1-2/h4-6,9H,1H2,2-3H3;1-2H3/b7-5-,8-6+;
InChIKeyKRJIFGUJCDUORR-KHCQPJBVSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.98
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 ethane;(3E,5Z)-5-methylhepta-1,3,5-triene-4-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

(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;methane
CID 143254400
(3E,5E)-4,5-dimethylhepta-1,3,5-triene;ethane;propane
CID 156821319
ethane;(3E)-hexa-1,3,5-triene-3-thiol
CID 144755251
(3E)-3-[(E)-1-hydroxyprop-1-enyl]hexa-3,5-dien-2-one
CID 142088410
ethane;(3Z)-2-fluoro-3-methylhexa-1,3,5-triene
CID 143773751
(3E,5E)-5-methyl-4-(2-methylprop-1-enyl)hepta-1,3,5-triene;2-methylprop-1-ene
CID 145084026
(1Z,3Z)-3-[(Z)-but-2-en-2-yl]hexa-1,3,5-trien-1-amine
CID 166956993
ethane;ethenyl (2E)-2-[(Z)-but-2-en-2-yl]penta-2,4-dienoate
CID 144601913
ethane;(3Z,5E)-4-methyl-5-prop-1-en-2-ylocta-1,3,5,7-tetraene
CID 144917186
ethane;ethene;(3Z)-3-methylhexa-1,3,5-triene
CID 145383595
ethanethioic S-acid;prop-1-ene
CID 174856563
ethane;(3Z,6E)-6-methyl-5-methylideneocta-1,3,6-triene
CID 145268478

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5Z)-5-methylhepta-1,3,5-triene-4-thiol?
The IUPAC name of ethane;(3E,5Z)-5-methylhepta-1,3,5-triene-4-thiol (CID 144628766) is ethane;(3E,5Z)-5-methylhepta-1,3,5-triene-4-thiol.
What is the SMILES notation for ethane;(3E,5Z)-5-methylhepta-1,3,5-triene-4-thiol?
The canonical SMILES for ethane;(3E,5Z)-5-methylhepta-1,3,5-triene-4-thiol is C=C/C=C(S)\C(C)=C/C.CC.
What is the InChIKey of ethane;(3E,5Z)-5-methylhepta-1,3,5-triene-4-thiol?
The InChIKey is KRJIFGUJCDUORR-KHCQPJBVSA-N. The full InChI is InChI=1S/C8H12S.C2H6/c1-4-6-8(9)7(3)5-2;1-2/h4-6,9H,1H2,2-3H3;1-2H3/b7-5-,8-6+;.
What are the key properties of ethane;(3E,5Z)-5-methylhepta-1,3,5-triene-4-thiol?
ethane;(3E,5Z)-5-methylhepta-1,3,5-triene-4-thiol has a molecular weight of 170.32 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5Z)-5-methylhepta-1,3,5-triene-4-thiol is sourced from PubChem (CID 144628766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).