(E)-4-(1-oxo-1,4-thiazepan-4-yl)but-2-ene-1-thiol

C9H17NOS2 — CID 131246974

IUPAC(E)-4-(1-oxo-1,4-thiazepan-4-yl)but-2-ene-1-thiol
SMILESO=S1CCCN(C/C=C/CS)CC1
InChIInChI=1S/C9H17NOS2/c11-13-8-3-5-10(6-9-13)4-1-2-7-12/h1-2,12H,3-9H2/b2-1+
InChIKeyLTHQSZHLGJSCNW-OWOJBTEDSA-N
MW219.37 g/mol
LogP0.93
Rot. Bonds3

About (E)-4-(1-oxo-1,4-thiazepan-4-yl)but-2-ene-1-thiol

(E)-4-(1-oxo-1,4-thiazepan-4-yl)but-2-ene-1-thiol (PubChem CID 131246974) has the molecular formula C9H17NOS2 and a molecular weight of 219.37 g/mol. Its IUPAC name is (E)-4-(1-oxo-1,4-thiazepan-4-yl)but-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-4-(1-oxo-1,4-thiazepan-4-yl)but-2-ene-1-thiol
PubChem CID131246974
Molecular FormulaC9H17NOS2
Molecular Weight219.37 g/mol
Exact Mass219.08
IUPAC Name(E)-4-(1-oxo-1,4-thiazepan-4-yl)but-2-ene-1-thiol
SMILESO=S1CCCN(C/C=C/CS)CC1
InChIInChI=1S/C9H17NOS2/c11-13-8-3-5-10(6-9-13)4-1-2-7-12/h1-2,12H,3-9H2/b2-1+
InChIKeyLTHQSZHLGJSCNW-OWOJBTEDSA-N
XLogP0.93
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-oxo-1,4-thiazepan-4-yl)but-2-ene-1-thiol?
The IUPAC name of (E)-4-(1-oxo-1,4-thiazepan-4-yl)but-2-ene-1-thiol (CID 131246974) is (E)-4-(1-oxo-1,4-thiazepan-4-yl)but-2-ene-1-thiol.
What is the SMILES notation for (E)-4-(1-oxo-1,4-thiazepan-4-yl)but-2-ene-1-thiol?
The canonical SMILES for (E)-4-(1-oxo-1,4-thiazepan-4-yl)but-2-ene-1-thiol is O=S1CCCN(C/C=C/CS)CC1.
What is the InChIKey of (E)-4-(1-oxo-1,4-thiazepan-4-yl)but-2-ene-1-thiol?
The InChIKey is LTHQSZHLGJSCNW-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H17NOS2/c11-13-8-3-5-10(6-9-13)4-1-2-7-12/h1-2,12H,3-9H2/b2-1+.
What are the key properties of (E)-4-(1-oxo-1,4-thiazepan-4-yl)but-2-ene-1-thiol?
(E)-4-(1-oxo-1,4-thiazepan-4-yl)but-2-ene-1-thiol has a molecular weight of 219.37 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-oxo-1,4-thiazepan-4-yl)but-2-ene-1-thiol is sourced from PubChem (CID 131246974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).