5-[(5-chlorothiophen-2-yl)methyl]thiolan-3-one

C9H9ClOS2 — CID 150562127

IUPAC5-[(5-chlorothiophen-2-yl)methyl]thiolan-3-one
SMILESO=C1CSC(Cc2ccc(Cl)s2)C1
InChIInChI=1S/C9H9ClOS2/c10-9-2-1-7(13-9)4-8-3-6(11)5-12-8/h1-2,8H,3-5H2
InChIKeyIKBHMKHDCCOCSD-UHFFFAOYSA-N
MW232.76 g/mol
LogP3.02
Rot. Bonds2

About 5-[(5-chlorothiophen-2-yl)methyl]thiolan-3-one

5-[(5-chlorothiophen-2-yl)methyl]thiolan-3-one (PubChem CID 150562127) has the molecular formula C9H9ClOS2 and a molecular weight of 232.76 g/mol. Its IUPAC name is 5-[(5-chlorothiophen-2-yl)methyl]thiolan-3-one.

Molecular Properties

Compound Name5-[(5-chlorothiophen-2-yl)methyl]thiolan-3-one
PubChem CID150562127
Molecular FormulaC9H9ClOS2
Molecular Weight232.76 g/mol
Exact Mass231.98
IUPAC Name5-[(5-chlorothiophen-2-yl)methyl]thiolan-3-one
SMILESO=C1CSC(Cc2ccc(Cl)s2)C1
InChIInChI=1S/C9H9ClOS2/c10-9-2-1-7(13-9)4-8-3-6(11)5-12-8/h1-2,8H,3-5H2
InChIKeyIKBHMKHDCCOCSD-UHFFFAOYSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.76
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chlorothiophen-2-yl)methyl]thiolan-3-one?
The IUPAC name of 5-[(5-chlorothiophen-2-yl)methyl]thiolan-3-one (CID 150562127) is 5-[(5-chlorothiophen-2-yl)methyl]thiolan-3-one.
What is the SMILES notation for 5-[(5-chlorothiophen-2-yl)methyl]thiolan-3-one?
The canonical SMILES for 5-[(5-chlorothiophen-2-yl)methyl]thiolan-3-one is O=C1CSC(Cc2ccc(Cl)s2)C1.
What is the InChIKey of 5-[(5-chlorothiophen-2-yl)methyl]thiolan-3-one?
The InChIKey is IKBHMKHDCCOCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClOS2/c10-9-2-1-7(13-9)4-8-3-6(11)5-12-8/h1-2,8H,3-5H2.
What are the key properties of 5-[(5-chlorothiophen-2-yl)methyl]thiolan-3-one?
5-[(5-chlorothiophen-2-yl)methyl]thiolan-3-one has a molecular weight of 232.76 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chlorothiophen-2-yl)methyl]thiolan-3-one is sourced from PubChem (CID 150562127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).