(Z,4E)-4-ethylidene-6-(methylamino)hept-5-ene-3-thiol

C10H19NS — CID 126728007

IUPAC(Z,4E)-4-ethylidene-6-(methylamino)hept-5-ene-3-thiol
SMILESC/C=C(\C=C(\C)NC)C(S)CC
InChIInChI=1S/C10H19NS/c1-5-9(10(12)6-2)7-8(3)11-4/h5,7,10-12H,6H2,1-4H3/b8-7-,9-5+
InChIKeyPWXYYNQOZXUYEN-ISXYNVPDSA-N
MW185.34 g/mol
LogP2.76
Rot. Bonds4

About (Z,4E)-4-ethylidene-6-(methylamino)hept-5-ene-3-thiol

(Z,4E)-4-ethylidene-6-(methylamino)hept-5-ene-3-thiol (PubChem CID 126728007) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is (Z,4E)-4-ethylidene-6-(methylamino)hept-5-ene-3-thiol.

Molecular Properties

Compound Name(Z,4E)-4-ethylidene-6-(methylamino)hept-5-ene-3-thiol
PubChem CID126728007
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name(Z,4E)-4-ethylidene-6-(methylamino)hept-5-ene-3-thiol
SMILESC/C=C(\C=C(\C)NC)C(S)CC
InChIInChI=1S/C10H19NS/c1-5-9(10(12)6-2)7-8(3)11-4/h5,7,10-12H,6H2,1-4H3/b8-7-,9-5+
InChIKeyPWXYYNQOZXUYEN-ISXYNVPDSA-N
XLogP2.76
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (Z,4E)-4-ethylidene-6-(methylamino)hept-5-ene-3-thiol?
The IUPAC name of (Z,4E)-4-ethylidene-6-(methylamino)hept-5-ene-3-thiol (CID 126728007) is (Z,4E)-4-ethylidene-6-(methylamino)hept-5-ene-3-thiol.
What is the SMILES notation for (Z,4E)-4-ethylidene-6-(methylamino)hept-5-ene-3-thiol?
The canonical SMILES for (Z,4E)-4-ethylidene-6-(methylamino)hept-5-ene-3-thiol is C/C=C(\C=C(\C)NC)C(S)CC.
What is the InChIKey of (Z,4E)-4-ethylidene-6-(methylamino)hept-5-ene-3-thiol?
The InChIKey is PWXYYNQOZXUYEN-ISXYNVPDSA-N. The full InChI is InChI=1S/C10H19NS/c1-5-9(10(12)6-2)7-8(3)11-4/h5,7,10-12H,6H2,1-4H3/b8-7-,9-5+.
What are the key properties of (Z,4E)-4-ethylidene-6-(methylamino)hept-5-ene-3-thiol?
(Z,4E)-4-ethylidene-6-(methylamino)hept-5-ene-3-thiol has a molecular weight of 185.34 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4E)-4-ethylidene-6-(methylamino)hept-5-ene-3-thiol is sourced from PubChem (CID 126728007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).