N-(2-chloroethyl)-N-ethyl-1,1-dioxothiane-2-carboxamide

C10H18ClNO3S — CID 104522236

IUPACN-(2-chloroethyl)-N-ethyl-1,1-dioxothiane-2-carboxamide
SMILESCCN(CCCl)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C10H18ClNO3S/c1-2-12(7-6-11)10(13)9-5-3-4-8-16(9,14)15/h9H,2-8H2,1H3
InChIKeyKLJQVOWAQLNLAV-UHFFFAOYSA-N
MW267.78 g/mol
LogP1.04
Rot. Bonds4

About N-(2-chloroethyl)-N-ethyl-1,1-dioxothiane-2-carboxamide

N-(2-chloroethyl)-N-ethyl-1,1-dioxothiane-2-carboxamide (PubChem CID 104522236) has the molecular formula C10H18ClNO3S and a molecular weight of 267.78 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-ethyl-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-ethyl-1,1-dioxothiane-2-carboxamide
PubChem CID104522236
Molecular FormulaC10H18ClNO3S
Molecular Weight267.78 g/mol
Exact Mass267.07
IUPAC NameN-(2-chloroethyl)-N-ethyl-1,1-dioxothiane-2-carboxamide
SMILESCCN(CCCl)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C10H18ClNO3S/c1-2-12(7-6-11)10(13)9-5-3-4-8-16(9,14)15/h9H,2-8H2,1H3
InChIKeyKLJQVOWAQLNLAV-UHFFFAOYSA-N
XLogP1.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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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Related Compounds

2-[(1,1-dioxothiane-2-carbonyl)-propylamino]acetic acid
CID 104517504
N-(3-amino-2,2-dimethylpropyl)-N-ethyl-1,1-dioxothiane-2-carboxamide
CID 104520788
N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide
CID 104522223
N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104555649
N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxo-N-propylthiane-2-carboxamide
CID 104521777
N-(2-bromoethyl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104522278
N-(2-aminoethyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide
CID 113421782
2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid
CID 104517408
3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 113421832
3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid
CID 104517569
N-(2-chloroethyl)-N-propylcyclohexanecarboxamide
CID 63393390
N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 104522465

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-ethyl-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-ethyl-1,1-dioxothiane-2-carboxamide (CID 104522236) is N-(2-chloroethyl)-N-ethyl-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-ethyl-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-ethyl-1,1-dioxothiane-2-carboxamide is CCN(CCCl)C(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-(2-chloroethyl)-N-ethyl-1,1-dioxothiane-2-carboxamide?
The InChIKey is KLJQVOWAQLNLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO3S/c1-2-12(7-6-11)10(13)9-5-3-4-8-16(9,14)15/h9H,2-8H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-ethyl-1,1-dioxothiane-2-carboxamide?
N-(2-chloroethyl)-N-ethyl-1,1-dioxothiane-2-carboxamide has a molecular weight of 267.78 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-ethyl-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104522236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).