N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide

C10H18ClNO3S — CID 104555649

IUPACN-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide
SMILESCC(CCl)N(C)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C10H18ClNO3S/c1-8(7-11)12(2)10(13)9-5-3-4-6-16(9,14)15/h8-9H,3-7H2,1-2H3
InChIKeyQJVGUQUSOYJECG-UHFFFAOYSA-N
MW267.78 g/mol
LogP1.04
Rot. Bonds3

About N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide

N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide (PubChem CID 104555649) has the molecular formula C10H18ClNO3S and a molecular weight of 267.78 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide
PubChem CID104555649
Molecular FormulaC10H18ClNO3S
Molecular Weight267.78 g/mol
Exact Mass267.07
IUPAC NameN-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide
SMILESCC(CCl)N(C)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C10H18ClNO3S/c1-8(7-11)12(2)10(13)9-5-3-4-6-16(9,14)15/h8-9H,3-7H2,1-2H3
InChIKeyQJVGUQUSOYJECG-UHFFFAOYSA-N
XLogP1.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide (CID 104555649) is N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide is CC(CCl)N(C)C(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide?
The InChIKey is QJVGUQUSOYJECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO3S/c1-8(7-11)12(2)10(13)9-5-3-4-6-16(9,14)15/h8-9H,3-7H2,1-2H3.
What are the key properties of N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide?
N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide has a molecular weight of 267.78 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104555649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).