3-(3-chloro-4-methylphenyl)-1,1-dioxothiolan-3-ol

C11H13ClO3S — CID 107559494

IUPAC3-(3-chloro-4-methylphenyl)-1,1-dioxothiolan-3-ol
SMILESCc1ccc(C2(O)CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C11H13ClO3S/c1-8-2-3-9(6-10(8)12)11(13)4-5-16(14,15)7-11/h2-3,6,13H,4-5,7H2,1H3
InChIKeySYBXTXCTRRRWIV-UHFFFAOYSA-N
MW260.74 g/mol
LogP1.65
Rot. Bonds1

About 3-(3-chloro-4-methylphenyl)-1,1-dioxothiolan-3-ol

3-(3-chloro-4-methylphenyl)-1,1-dioxothiolan-3-ol (PubChem CID 107559494) has the molecular formula C11H13ClO3S and a molecular weight of 260.74 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1,1-dioxothiolan-3-ol
PubChem CID107559494
Molecular FormulaC11H13ClO3S
Molecular Weight260.74 g/mol
Exact Mass260.03
IUPAC Name3-(3-chloro-4-methylphenyl)-1,1-dioxothiolan-3-ol
SMILESCc1ccc(C2(O)CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C11H13ClO3S/c1-8-2-3-9(6-10(8)12)11(13)4-5-16(14,15)7-11/h2-3,6,13H,4-5,7H2,1H3
InChIKeySYBXTXCTRRRWIV-UHFFFAOYSA-N
XLogP1.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-1,1-dioxothiolan-3-ol (CID 107559494) is 3-(3-chloro-4-methylphenyl)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1,1-dioxothiolan-3-ol is Cc1ccc(C2(O)CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1,1-dioxothiolan-3-ol?
The InChIKey is SYBXTXCTRRRWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3S/c1-8-2-3-9(6-10(8)12)11(13)4-5-16(14,15)7-11/h2-3,6,13H,4-5,7H2,1H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-1,1-dioxothiolan-3-ol?
3-(3-chloro-4-methylphenyl)-1,1-dioxothiolan-3-ol has a molecular weight of 260.74 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 107559494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).