(5E)-hepta-1,5-diene-3-thiol

C7H12S — CID 135193081

IUPAC(5E)-hepta-1,5-diene-3-thiol
SMILESC=CC(S)C/C=C/C
InChIInChI=1S/C7H12S/c1-3-5-6-7(8)4-2/h3-5,7-8H,2,6H2,1H3/b5-3+
InChIKeyCMTPPBZRCNVJPM-HWKANZROSA-N
MW128.24 g/mol
LogP2.44
Rot. Bonds3

About (5E)-hepta-1,5-diene-3-thiol

(5E)-hepta-1,5-diene-3-thiol (PubChem CID 135193081) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is (5E)-hepta-1,5-diene-3-thiol.

Molecular Properties

Compound Name(5E)-hepta-1,5-diene-3-thiol
PubChem CID135193081
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name(5E)-hepta-1,5-diene-3-thiol
SMILESC=CC(S)C/C=C/C
InChIInChI=1S/C7H12S/c1-3-5-6-7(8)4-2/h3-5,7-8H,2,6H2,1H3/b5-3+
InChIKeyCMTPPBZRCNVJPM-HWKANZROSA-N
XLogP2.44
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S,5Z)-3-methylhepta-1,5-diene
CID 24884419
3-bromohepta-1,5-diene
CID 123472776
3-sulfanylpent-4-enal
CID 88930393
1-sulfanylpent-3-en-1-ol
CID 91592280
5-ethenyloct-2-ene
CID 91485843
5-bromohex-2-ene
CID 53438987
(6E)-4-bromoocta-1,6-diene
CID 87341581
(E,3R)-3-ethenylhept-5-enoic acid
CID 124566834
(E)-2-methylhept-5-en-3-ol
CID 12592438
ethane;(E)-5-methylhex-2-ene
CID 143114143
hept-1-ene-3-thiol
CID 56998098
nona-1,7-dien-5-ol
CID 57009885

Frequently Asked Questions

What is the IUPAC name of (5E)-hepta-1,5-diene-3-thiol?
The IUPAC name of (5E)-hepta-1,5-diene-3-thiol (CID 135193081) is (5E)-hepta-1,5-diene-3-thiol.
What is the SMILES notation for (5E)-hepta-1,5-diene-3-thiol?
The canonical SMILES for (5E)-hepta-1,5-diene-3-thiol is C=CC(S)C/C=C/C.
What is the InChIKey of (5E)-hepta-1,5-diene-3-thiol?
The InChIKey is CMTPPBZRCNVJPM-HWKANZROSA-N. The full InChI is InChI=1S/C7H12S/c1-3-5-6-7(8)4-2/h3-5,7-8H,2,6H2,1H3/b5-3+.
What are the key properties of (5E)-hepta-1,5-diene-3-thiol?
(5E)-hepta-1,5-diene-3-thiol has a molecular weight of 128.24 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-hepta-1,5-diene-3-thiol is sourced from PubChem (CID 135193081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).