4-(2-chlorophenyl)-1,1-dioxothian-3-amine

C11H14ClNO2S — CID 84806276

IUPAC4-(2-chlorophenyl)-1,1-dioxothian-3-amine
SMILESNC1CS(=O)(=O)CCC1c1ccccc1Cl
InChIInChI=1S/C11H14ClNO2S/c12-10-4-2-1-3-8(10)9-5-6-16(14,15)7-11(9)13/h1-4,9,11H,5-7,13H2
InChIKeyBSQSELSNZBIUBQ-UHFFFAOYSA-N
MW259.76 g/mol
LogP1.57
Rot. Bonds1

About 4-(2-chlorophenyl)-1,1-dioxothian-3-amine

4-(2-chlorophenyl)-1,1-dioxothian-3-amine (PubChem CID 84806276) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound Name4-(2-chlorophenyl)-1,1-dioxothian-3-amine
PubChem CID84806276
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Name4-(2-chlorophenyl)-1,1-dioxothian-3-amine
SMILESNC1CS(=O)(=O)CCC1c1ccccc1Cl
InChIInChI=1S/C11H14ClNO2S/c12-10-4-2-1-3-8(10)9-5-6-16(14,15)7-11(9)13/h1-4,9,11H,5-7,13H2
InChIKeyBSQSELSNZBIUBQ-UHFFFAOYSA-N
XLogP1.57
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,2R)-2-(2-chlorophenyl)cyclopentan-1-amine
CID 94869146
cis-(1R,2R)-2-(2-chlorophenyl)cyclopropan-1-amine
CID 39236190
3-(2-methylphenyl)-1,1-dioxothian-4-amine
CID 84799838
(3R,4S)-4-(2-chlorophenyl)-1-methylpyrrolidin-3-amine
CID 124675407
(3S,4S)-4-(2-chlorophenyl)-1-methylpyrrolidin-3-amine
CID 96614035
3-(2-chlorophenyl)-1,4-thiazepane 1,1-dioxide
CID 66217551
(3S)-3-[[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]thiolane 1,1-dioxide
CID 124889907
(3S,4R)-1,1-dioxothiane-3,4-diamine
CID 124661417
cis-(1R,3S)-3-(2-chlorophenyl)cyclopentan-1-amine
CID 94680134
4-amino-5-(2-chlorophenyl)pyrrolidin-2-one
CID 82284114
4-(2-chlorophenyl)cyclohexane-1-carboxylic acid
CID 18597617
3-(2-chlorophenoxy)-2-(1,1-dioxothiolan-3-yl)propan-1-amine
CID 117237746

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-1,1-dioxothian-3-amine?
The IUPAC name of 4-(2-chlorophenyl)-1,1-dioxothian-3-amine (CID 84806276) is 4-(2-chlorophenyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for 4-(2-chlorophenyl)-1,1-dioxothian-3-amine?
The canonical SMILES for 4-(2-chlorophenyl)-1,1-dioxothian-3-amine is NC1CS(=O)(=O)CCC1c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-1,1-dioxothian-3-amine?
The InChIKey is BSQSELSNZBIUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c12-10-4-2-1-3-8(10)9-5-6-16(14,15)7-11(9)13/h1-4,9,11H,5-7,13H2.
What are the key properties of 4-(2-chlorophenyl)-1,1-dioxothian-3-amine?
4-(2-chlorophenyl)-1,1-dioxothian-3-amine has a molecular weight of 259.76 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 84806276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).