4-(3-chloro-2-methylanilino)-1,1-dioxothiolan-3-ol

C11H14ClNO3S — CID 4180912

IUPAC4-(3-chloro-2-methylanilino)-1,1-dioxothiolan-3-ol
SMILESCc1c(Cl)cccc1NC1CS(=O)(=O)CC1O
InChIInChI=1S/C11H14ClNO3S/c1-7-8(12)3-2-4-9(7)13-10-5-17(15,16)6-11(10)14/h2-4,10-11,13-14H,5-6H2,1H3
InChIKeyOVRPPUYXOZPLPR-UHFFFAOYSA-N
MW275.76 g/mol
LogP1.22
Rot. Bonds2

About 4-(3-chloro-2-methylanilino)-1,1-dioxothiolan-3-ol

4-(3-chloro-2-methylanilino)-1,1-dioxothiolan-3-ol (PubChem CID 4180912) has the molecular formula C11H14ClNO3S and a molecular weight of 275.76 g/mol. Its IUPAC name is 4-(3-chloro-2-methylanilino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(3-chloro-2-methylanilino)-1,1-dioxothiolan-3-ol
PubChem CID4180912
Molecular FormulaC11H14ClNO3S
Molecular Weight275.76 g/mol
Exact Mass275.04
IUPAC Name4-(3-chloro-2-methylanilino)-1,1-dioxothiolan-3-ol
SMILESCc1c(Cl)cccc1NC1CS(=O)(=O)CC1O
InChIInChI=1S/C11H14ClNO3S/c1-7-8(12)3-2-4-9(7)13-10-5-17(15,16)6-11(10)14/h2-4,10-11,13-14H,5-6H2,1H3
InChIKeyOVRPPUYXOZPLPR-UHFFFAOYSA-N
XLogP1.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylanilino)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(3-chloro-2-methylanilino)-1,1-dioxothiolan-3-ol (CID 4180912) is 4-(3-chloro-2-methylanilino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(3-chloro-2-methylanilino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(3-chloro-2-methylanilino)-1,1-dioxothiolan-3-ol is Cc1c(Cl)cccc1NC1CS(=O)(=O)CC1O.
What is the InChIKey of 4-(3-chloro-2-methylanilino)-1,1-dioxothiolan-3-ol?
The InChIKey is OVRPPUYXOZPLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3S/c1-7-8(12)3-2-4-9(7)13-10-5-17(15,16)6-11(10)14/h2-4,10-11,13-14H,5-6H2,1H3.
What are the key properties of 4-(3-chloro-2-methylanilino)-1,1-dioxothiolan-3-ol?
4-(3-chloro-2-methylanilino)-1,1-dioxothiolan-3-ol has a molecular weight of 275.76 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylanilino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 4180912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).