(E)-hept-2-ene-1,7-dithiol

C7H14S2 — CID 151982717

IUPAC(E)-hept-2-ene-1,7-dithiol
SMILESSC/C=C/CCCCS
InChIInChI=1S/C7H14S2/c8-6-4-2-1-3-5-7-9/h2,4,8-9H,1,3,5-7H2/b4-2+
InChIKeyUDAGRFHAVNOAKY-DUXPYHPUSA-N
MW162.32 g/mol
LogP2.57
Rot. Bonds5

About (E)-hept-2-ene-1,7-dithiol

(E)-hept-2-ene-1,7-dithiol (PubChem CID 151982717) has the molecular formula C7H14S2 and a molecular weight of 162.32 g/mol. Its IUPAC name is (E)-hept-2-ene-1,7-dithiol.

Molecular Properties

Compound Name(E)-hept-2-ene-1,7-dithiol
PubChem CID151982717
Molecular FormulaC7H14S2
Molecular Weight162.32 g/mol
Exact Mass162.05
IUPAC Name(E)-hept-2-ene-1,7-dithiol
SMILESSC/C=C/CCCCS
InChIInChI=1S/C7H14S2/c8-6-4-2-1-3-5-7-9/h2,4,8-9H,1,3,5-7H2/b4-2+
InChIKeyUDAGRFHAVNOAKY-DUXPYHPUSA-N
XLogP2.57
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-hept-2-ene-1,7-dithiol
CID 151982718
(Z)-17-phosphanylheptadec-8-ene-1-thiol
CID 173394165
hexadec-11-ene-1-thiol
CID 54519203
(E)-dec-4-ene-1-thiol
CID 101395043
dec-8-ene-1-thiol
CID 90992267
heptadeca-8,11-diene-1-thiol
CID 76749812
deca-2,5-diene-1-thiol
CID 54220683
oct-4-ene-1-thiol
CID 90865810
(6Z,11Z)-17-sulfanylheptadeca-6,11-dienoic acid
CID 163386050
(E)-5-chloropent-2-ene-1-thiol
CID 88600792
octatriacontane-1,38-dithiol
CID 154319638
tetracosane-1,24-dithiol
CID 87293915

Frequently Asked Questions

What is the IUPAC name of (E)-hept-2-ene-1,7-dithiol?
The IUPAC name of (E)-hept-2-ene-1,7-dithiol (CID 151982717) is (E)-hept-2-ene-1,7-dithiol.
What is the SMILES notation for (E)-hept-2-ene-1,7-dithiol?
The canonical SMILES for (E)-hept-2-ene-1,7-dithiol is SC/C=C/CCCCS.
What is the InChIKey of (E)-hept-2-ene-1,7-dithiol?
The InChIKey is UDAGRFHAVNOAKY-DUXPYHPUSA-N. The full InChI is InChI=1S/C7H14S2/c8-6-4-2-1-3-5-7-9/h2,4,8-9H,1,3,5-7H2/b4-2+.
What are the key properties of (E)-hept-2-ene-1,7-dithiol?
(E)-hept-2-ene-1,7-dithiol has a molecular weight of 162.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-hept-2-ene-1,7-dithiol is sourced from PubChem (CID 151982717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).