[3-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine

C12H16ClNO2S — CID 78992044

IUPAC[3-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine
SMILESNCC1(Cc2ccc(Cl)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C12H16ClNO2S/c13-11-3-1-10(2-4-11)7-12(8-14)5-6-17(15,16)9-12/h1-4H,5-9,14H2
InChIKeyVUFWLZXRVBWIMJ-UHFFFAOYSA-N
MW273.78 g/mol
LogP1.65
Rot. Bonds3

About [3-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine

[3-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine (PubChem CID 78992044) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine.

Molecular Properties

Compound Name[3-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine
PubChem CID78992044
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name[3-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine
SMILESNCC1(Cc2ccc(Cl)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C12H16ClNO2S/c13-11-3-1-10(2-4-11)7-12(8-14)5-6-17(15,16)9-12/h1-4H,5-9,14H2
InChIKeyVUFWLZXRVBWIMJ-UHFFFAOYSA-N
XLogP1.65
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
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-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine?
The IUPAC name of [3-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine (CID 78992044) is [3-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine.
What is the SMILES notation for [3-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine?
The canonical SMILES for [3-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine is NCC1(Cc2ccc(Cl)cc2)CCS(=O)(=O)C1.
What is the InChIKey of [3-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine?
The InChIKey is VUFWLZXRVBWIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c13-11-3-1-10(2-4-11)7-12(8-14)5-6-17(15,16)9-12/h1-4H,5-9,14H2.
What are the key properties of [3-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine?
[3-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine has a molecular weight of 273.78 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine is sourced from PubChem (CID 78992044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).