2-[(1-oxo-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol

C9H17NOS2 — CID 130679161

IUPAC2-[(1-oxo-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCCS(=O)CC1
InChIInChI=1S/C9H17NOS2/c1-9(8-12)7-10-3-2-5-13(11)6-4-10/h12H,1-8H2
InChIKeyCDQDGTMWYGKHOU-UHFFFAOYSA-N
MW219.37 g/mol
LogP0.93
Rot. Bonds3

About 2-[(1-oxo-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol

2-[(1-oxo-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol (PubChem CID 130679161) has the molecular formula C9H17NOS2 and a molecular weight of 219.37 g/mol. Its IUPAC name is 2-[(1-oxo-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(1-oxo-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol
PubChem CID130679161
Molecular FormulaC9H17NOS2
Molecular Weight219.37 g/mol
Exact Mass219.08
IUPAC Name2-[(1-oxo-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCCS(=O)CC1
InChIInChI=1S/C9H17NOS2/c1-9(8-12)7-10-3-2-5-13(11)6-4-10/h12H,1-8H2
InChIKeyCDQDGTMWYGKHOU-UHFFFAOYSA-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 2-[(1-oxo-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(1-oxo-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol (CID 130679161) is 2-[(1-oxo-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(1-oxo-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(1-oxo-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol is C=C(CS)CN1CCCS(=O)CC1.
What is the InChIKey of 2-[(1-oxo-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol?
The InChIKey is CDQDGTMWYGKHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS2/c1-9(8-12)7-10-3-2-5-13(11)6-4-10/h12H,1-8H2.
What are the key properties of 2-[(1-oxo-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol?
2-[(1-oxo-1,4-thiazepan-4-yl)methyl]prop-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 2-[(1-oxo-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 130679161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).