(Z)-3-ethylhept-1-ene-1-thiol

C9H18S — CID 122663477

IUPAC(Z)-3-ethylhept-1-ene-1-thiol
SMILESCCCCC(/C=C\S)CC
InChIInChI=1S/C9H18S/c1-3-5-6-9(4-2)7-8-10/h7-10H,3-6H2,1-2H3/b8-7-
InChIKeyDVBASIXAEYZQFE-FPLPWBNLSA-N
MW158.31 g/mol
LogP3.65
Rot. Bonds5

About (Z)-3-ethylhept-1-ene-1-thiol

(Z)-3-ethylhept-1-ene-1-thiol (PubChem CID 122663477) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is (Z)-3-ethylhept-1-ene-1-thiol.

Molecular Properties

Compound Name(Z)-3-ethylhept-1-ene-1-thiol
PubChem CID122663477
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name(Z)-3-ethylhept-1-ene-1-thiol
SMILESCCCCC(/C=C\S)CC
InChIInChI=1S/C9H18S/c1-3-5-6-9(4-2)7-8-10/h7-10H,3-6H2,1-2H3/b8-7-
InChIKeyDVBASIXAEYZQFE-FPLPWBNLSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.31
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethylhept-1-ene-1-thiol?
The IUPAC name of (Z)-3-ethylhept-1-ene-1-thiol (CID 122663477) is (Z)-3-ethylhept-1-ene-1-thiol.
What is the SMILES notation for (Z)-3-ethylhept-1-ene-1-thiol?
The canonical SMILES for (Z)-3-ethylhept-1-ene-1-thiol is CCCCC(/C=C\S)CC.
What is the InChIKey of (Z)-3-ethylhept-1-ene-1-thiol?
The InChIKey is DVBASIXAEYZQFE-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H18S/c1-3-5-6-9(4-2)7-8-10/h7-10H,3-6H2,1-2H3/b8-7-.
What are the key properties of (Z)-3-ethylhept-1-ene-1-thiol?
(Z)-3-ethylhept-1-ene-1-thiol has a molecular weight of 158.31 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethylhept-1-ene-1-thiol is sourced from PubChem (CID 122663477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).