(2E)-2-ethylidene-6-methylhept-5-ene-1-thiol

C10H18S — CID 19829012

IUPAC(2E)-2-ethylidene-6-methylhept-5-ene-1-thiol
SMILESC/C=C(/CS)CCC=C(C)C
InChIInChI=1S/C10H18S/c1-4-10(8-11)7-5-6-9(2)3/h4,6,11H,5,7-8H2,1-3H3/b10-4+
InChIKeyNZDLLIHEFFBHAW-ONNFQVAWSA-N
MW170.32 g/mol
LogP3.61
Rot. Bonds4

About (2E)-2-ethylidene-6-methylhept-5-ene-1-thiol

(2E)-2-ethylidene-6-methylhept-5-ene-1-thiol (PubChem CID 19829012) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is (2E)-2-ethylidene-6-methylhept-5-ene-1-thiol.

Molecular Properties

Compound Name(2E)-2-ethylidene-6-methylhept-5-ene-1-thiol
PubChem CID19829012
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name(2E)-2-ethylidene-6-methylhept-5-ene-1-thiol
SMILESC/C=C(/CS)CCC=C(C)C
InChIInChI=1S/C10H18S/c1-4-10(8-11)7-5-6-9(2)3/h4,6,11H,5,7-8H2,1-3H3/b10-4+
InChIKeyNZDLLIHEFFBHAW-ONNFQVAWSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.61
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'}

Analyze (2E)-2-ethylidene-6-methylhept-5-ene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethylidene-6-methylhept-5-ene-1-thiol?
The IUPAC name of (2E)-2-ethylidene-6-methylhept-5-ene-1-thiol (CID 19829012) is (2E)-2-ethylidene-6-methylhept-5-ene-1-thiol.
What is the SMILES notation for (2E)-2-ethylidene-6-methylhept-5-ene-1-thiol?
The canonical SMILES for (2E)-2-ethylidene-6-methylhept-5-ene-1-thiol is C/C=C(/CS)CCC=C(C)C.
What is the InChIKey of (2E)-2-ethylidene-6-methylhept-5-ene-1-thiol?
The InChIKey is NZDLLIHEFFBHAW-ONNFQVAWSA-N. The full InChI is InChI=1S/C10H18S/c1-4-10(8-11)7-5-6-9(2)3/h4,6,11H,5,7-8H2,1-3H3/b10-4+.
What are the key properties of (2E)-2-ethylidene-6-methylhept-5-ene-1-thiol?
(2E)-2-ethylidene-6-methylhept-5-ene-1-thiol has a molecular weight of 170.32 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethylidene-6-methylhept-5-ene-1-thiol is sourced from PubChem (CID 19829012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).