N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

C12H12ClNO2S — CID 6623237

IUPACN-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(NCc1ccccc1Cl)C1=CSCCO1
InChIInChI=1S/C12H12ClNO2S/c13-10-4-2-1-3-9(10)7-14-12(15)11-8-17-6-5-16-11/h1-4,8H,5-7H2,(H,14,15)
InChIKeyTXCRCBFKSWASCH-UHFFFAOYSA-N
MW269.75 g/mol
LogP2.56
Rot. Bonds3

About N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 6623237) has the molecular formula C12H12ClNO2S and a molecular weight of 269.75 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID6623237
Molecular FormulaC12H12ClNO2S
Molecular Weight269.75 g/mol
Exact Mass269.03
IUPAC NameN-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(NCc1ccccc1Cl)C1=CSCCO1
InChIInChI=1S/C12H12ClNO2S/c13-10-4-2-1-3-9(10)7-14-12(15)11-8-17-6-5-16-11/h1-4,8H,5-7H2,(H,14,15)
InChIKeyTXCRCBFKSWASCH-UHFFFAOYSA-N
XLogP2.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 6623237) is N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is O=C(NCc1ccccc1Cl)C1=CSCCO1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is TXCRCBFKSWASCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2S/c13-10-4-2-1-3-9(10)7-14-12(15)11-8-17-6-5-16-11/h1-4,8H,5-7H2,(H,14,15).
What are the key properties of N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 269.75 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 6623237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).