[3-(2-methoxyanilino)-1,1-dioxothiolan-3-yl]methanol

C12H17NO4S — CID 63166531

IUPAC[3-(2-methoxyanilino)-1,1-dioxothiolan-3-yl]methanol
SMILESCOc1ccccc1NC1(CO)CCS(=O)(=O)C1
InChIInChI=1S/C12H17NO4S/c1-17-11-5-3-2-4-10(11)13-12(8-14)6-7-18(15,16)9-12/h2-5,13-14H,6-9H2,1H3
InChIKeyFDZKDXBNCSOAKM-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.66
Rot. Bonds4

About [3-(2-methoxyanilino)-1,1-dioxothiolan-3-yl]methanol

[3-(2-methoxyanilino)-1,1-dioxothiolan-3-yl]methanol (PubChem CID 63166531) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is [3-(2-methoxyanilino)-1,1-dioxothiolan-3-yl]methanol.

Molecular Properties

Compound Name[3-(2-methoxyanilino)-1,1-dioxothiolan-3-yl]methanol
PubChem CID63166531
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name[3-(2-methoxyanilino)-1,1-dioxothiolan-3-yl]methanol
SMILESCOc1ccccc1NC1(CO)CCS(=O)(=O)C1
InChIInChI=1S/C12H17NO4S/c1-17-11-5-3-2-4-10(11)13-12(8-14)6-7-18(15,16)9-12/h2-5,13-14H,6-9H2,1H3
InChIKeyFDZKDXBNCSOAKM-UHFFFAOYSA-N
XLogP0.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methoxyanilino)-1,1-dioxothiolane-3-carboxamide
CID 63166159
[1-(2-methoxyanilino)-4-propan-2-ylcyclohexyl]methanol
CID 62704863
[1-cyclopropyl-3-(2-methoxyanilino)pyrrolidin-3-yl]methanol
CID 62975143
[1-(2-methoxyanilino)-4-(trifluoromethyl)cyclohexyl]methanol
CID 64754690
1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 51414995
[1-(2-amino-3-methoxyanilino)cyclohexyl]methanol
CID 113392651
3-(aminomethyl)-N-(2-chlorophenyl)-1,1-dioxothiolan-3-amine
CID 65378764
methyl 1-(2-methoxyanilino)cyclopropane-1-carboxylate
CID 103439505
methyl 1-(2-methoxyanilino)cyclohexane-1-carboxylate
CID 54890268
4-[(2-methoxyphenyl)sulfamoyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
CID 30583256
N-[1-(hydroxymethyl)cyclobutyl]-2-(2-methoxyphenoxy)acetamide
CID 115878022
2-(1-hydroxycyclohexyl)-N-(2-methoxyphenyl)acetamide
CID 111331493

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyanilino)-1,1-dioxothiolan-3-yl]methanol?
The IUPAC name of [3-(2-methoxyanilino)-1,1-dioxothiolan-3-yl]methanol (CID 63166531) is [3-(2-methoxyanilino)-1,1-dioxothiolan-3-yl]methanol.
What is the SMILES notation for [3-(2-methoxyanilino)-1,1-dioxothiolan-3-yl]methanol?
The canonical SMILES for [3-(2-methoxyanilino)-1,1-dioxothiolan-3-yl]methanol is COc1ccccc1NC1(CO)CCS(=O)(=O)C1.
What is the InChIKey of [3-(2-methoxyanilino)-1,1-dioxothiolan-3-yl]methanol?
The InChIKey is FDZKDXBNCSOAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-17-11-5-3-2-4-10(11)13-12(8-14)6-7-18(15,16)9-12/h2-5,13-14H,6-9H2,1H3.
What are the key properties of [3-(2-methoxyanilino)-1,1-dioxothiolan-3-yl]methanol?
[3-(2-methoxyanilino)-1,1-dioxothiolan-3-yl]methanol has a molecular weight of 271.34 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyanilino)-1,1-dioxothiolan-3-yl]methanol is sourced from PubChem (CID 63166531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).