(2-methylsulfanylethylideneamino) N-(2-chloroacetyl)-N-methylcarbamate

C7H11ClN2O3S — CID 57198154

IUPAC(2-methylsulfanylethylideneamino) N-(2-chloroacetyl)-N-methylcarbamate
SMILESCSCC=NOC(=O)N(C)C(=O)CCl
InChIInChI=1S/C7H11ClN2O3S/c1-10(6(11)5-8)7(12)13-9-3-4-14-2/h3H,4-5H2,1-2H3
InChIKeyNZKJTXGQBHZJPZ-UHFFFAOYSA-N
MW238.70 g/mol
LogP1.17
Rot. Bonds4

About (2-methylsulfanylethylideneamino) N-(2-chloroacetyl)-N-methylcarbamate

(2-methylsulfanylethylideneamino) N-(2-chloroacetyl)-N-methylcarbamate (PubChem CID 57198154) has the molecular formula C7H11ClN2O3S and a molecular weight of 238.70 g/mol. Its IUPAC name is (2-methylsulfanylethylideneamino) N-(2-chloroacetyl)-N-methylcarbamate.

Molecular Properties

Compound Name(2-methylsulfanylethylideneamino) N-(2-chloroacetyl)-N-methylcarbamate
PubChem CID57198154
Molecular FormulaC7H11ClN2O3S
Molecular Weight238.70 g/mol
Exact Mass238.02
IUPAC Name(2-methylsulfanylethylideneamino) N-(2-chloroacetyl)-N-methylcarbamate
SMILESCSCC=NOC(=O)N(C)C(=O)CCl
InChIInChI=1S/C7H11ClN2O3S/c1-10(6(11)5-8)7(12)13-9-3-4-14-2/h3H,4-5H2,1-2H3
InChIKeyNZKJTXGQBHZJPZ-UHFFFAOYSA-N
XLogP1.17
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.70
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylethylideneamino) N-(2-chloroacetyl)-N-methylcarbamate?
The IUPAC name of (2-methylsulfanylethylideneamino) N-(2-chloroacetyl)-N-methylcarbamate (CID 57198154) is (2-methylsulfanylethylideneamino) N-(2-chloroacetyl)-N-methylcarbamate.
What is the SMILES notation for (2-methylsulfanylethylideneamino) N-(2-chloroacetyl)-N-methylcarbamate?
The canonical SMILES for (2-methylsulfanylethylideneamino) N-(2-chloroacetyl)-N-methylcarbamate is CSCC=NOC(=O)N(C)C(=O)CCl.
What is the InChIKey of (2-methylsulfanylethylideneamino) N-(2-chloroacetyl)-N-methylcarbamate?
The InChIKey is NZKJTXGQBHZJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O3S/c1-10(6(11)5-8)7(12)13-9-3-4-14-2/h3H,4-5H2,1-2H3.
What are the key properties of (2-methylsulfanylethylideneamino) N-(2-chloroacetyl)-N-methylcarbamate?
(2-methylsulfanylethylideneamino) N-(2-chloroacetyl)-N-methylcarbamate has a molecular weight of 238.70 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylethylideneamino) N-(2-chloroacetyl)-N-methylcarbamate is sourced from PubChem (CID 57198154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).