(E,3Z)-3-ethylidene-4-methoxyhept-4-ene-1-thiol

C10H18OS — CID 139376404

IUPAC(E,3Z)-3-ethylidene-4-methoxyhept-4-ene-1-thiol
SMILESC/C=C(CCS)\C(=C/CC)OC
InChIInChI=1S/C10H18OS/c1-4-6-10(11-3)9(5-2)7-8-12/h5-6,12H,4,7-8H2,1-3H3/b9-5-,10-6+
InChIKeyIFVWVXVIPWOCPR-VTBWALSUSA-N
MW186.32 g/mol
LogP3.19
Rot. Bonds5

About (E,3Z)-3-ethylidene-4-methoxyhept-4-ene-1-thiol

(E,3Z)-3-ethylidene-4-methoxyhept-4-ene-1-thiol (PubChem CID 139376404) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is (E,3Z)-3-ethylidene-4-methoxyhept-4-ene-1-thiol.

Molecular Properties

Compound Name(E,3Z)-3-ethylidene-4-methoxyhept-4-ene-1-thiol
PubChem CID139376404
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name(E,3Z)-3-ethylidene-4-methoxyhept-4-ene-1-thiol
SMILESC/C=C(CCS)\C(=C/CC)OC
InChIInChI=1S/C10H18OS/c1-4-6-10(11-3)9(5-2)7-8-12/h5-6,12H,4,7-8H2,1-3H3/b9-5-,10-6+
InChIKeyIFVWVXVIPWOCPR-VTBWALSUSA-N
XLogP3.19
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3Z)-3-ethylidene-4-methoxyhept-4-ene-1-thiol?
The IUPAC name of (E,3Z)-3-ethylidene-4-methoxyhept-4-ene-1-thiol (CID 139376404) is (E,3Z)-3-ethylidene-4-methoxyhept-4-ene-1-thiol.
What is the SMILES notation for (E,3Z)-3-ethylidene-4-methoxyhept-4-ene-1-thiol?
The canonical SMILES for (E,3Z)-3-ethylidene-4-methoxyhept-4-ene-1-thiol is C/C=C(CCS)\C(=C/CC)OC.
What is the InChIKey of (E,3Z)-3-ethylidene-4-methoxyhept-4-ene-1-thiol?
The InChIKey is IFVWVXVIPWOCPR-VTBWALSUSA-N. The full InChI is InChI=1S/C10H18OS/c1-4-6-10(11-3)9(5-2)7-8-12/h5-6,12H,4,7-8H2,1-3H3/b9-5-,10-6+.
What are the key properties of (E,3Z)-3-ethylidene-4-methoxyhept-4-ene-1-thiol?
(E,3Z)-3-ethylidene-4-methoxyhept-4-ene-1-thiol has a molecular weight of 186.32 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3Z)-3-ethylidene-4-methoxyhept-4-ene-1-thiol is sourced from PubChem (CID 139376404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).