4-(4-chloroanilino)-1,1-dioxothiolan-3-ol

C10H12ClNO3S — CID 3154107

IUPAC4-(4-chloroanilino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C10H12ClNO3S/c11-7-1-3-8(4-2-7)12-9-5-16(14,15)6-10(9)13/h1-4,9-10,12-13H,5-6H2
InChIKeyBGCCMXFVNQHEJF-UHFFFAOYSA-N
MW261.73 g/mol
LogP0.91
Rot. Bonds2

About 4-(4-chloroanilino)-1,1-dioxothiolan-3-ol

4-(4-chloroanilino)-1,1-dioxothiolan-3-ol (PubChem CID 3154107) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is 4-(4-chloroanilino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(4-chloroanilino)-1,1-dioxothiolan-3-ol
PubChem CID3154107
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Name4-(4-chloroanilino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C10H12ClNO3S/c11-7-1-3-8(4-2-7)12-9-5-16(14,15)6-10(9)13/h1-4,9-10,12-13H,5-6H2
InChIKeyBGCCMXFVNQHEJF-UHFFFAOYSA-N
XLogP0.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(4-chloroanilino)-1,1-dioxothiolan-3-ol (CID 3154107) is 4-(4-chloroanilino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(4-chloroanilino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(4-chloroanilino)-1,1-dioxothiolan-3-ol is O=S1(=O)CC(O)C(Nc2ccc(Cl)cc2)C1.
What is the InChIKey of 4-(4-chloroanilino)-1,1-dioxothiolan-3-ol?
The InChIKey is BGCCMXFVNQHEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c11-7-1-3-8(4-2-7)12-9-5-16(14,15)6-10(9)13/h1-4,9-10,12-13H,5-6H2.
What are the key properties of 4-(4-chloroanilino)-1,1-dioxothiolan-3-ol?
4-(4-chloroanilino)-1,1-dioxothiolan-3-ol has a molecular weight of 261.73 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 3154107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).