(1-methylsulfanylpropan-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate

C8H13ClN2O3S — CID 88678159

IUPAC(1-methylsulfanylpropan-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate
SMILESCSCC(C)=NOC(=O)N(C)C(=O)CCl
InChIInChI=1S/C8H13ClN2O3S/c1-6(5-15-3)10-14-8(13)11(2)7(12)4-9/h4-5H2,1-3H3
InChIKeyRMIXETLNAYNZBG-UHFFFAOYSA-N
MW252.72 g/mol
LogP1.56
Rot. Bonds4

About (1-methylsulfanylpropan-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate

(1-methylsulfanylpropan-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate (PubChem CID 88678159) has the molecular formula C8H13ClN2O3S and a molecular weight of 252.72 g/mol. Its IUPAC name is (1-methylsulfanylpropan-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate.

Molecular Properties

Compound Name(1-methylsulfanylpropan-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate
PubChem CID88678159
Molecular FormulaC8H13ClN2O3S
Molecular Weight252.72 g/mol
Exact Mass252.03
IUPAC Name(1-methylsulfanylpropan-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate
SMILESCSCC(C)=NOC(=O)N(C)C(=O)CCl
InChIInChI=1S/C8H13ClN2O3S/c1-6(5-15-3)10-14-8(13)11(2)7(12)4-9/h4-5H2,1-3H3
InChIKeyRMIXETLNAYNZBG-UHFFFAOYSA-N
XLogP1.56
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 51.56
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 (1-methylsulfanylpropan-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate?
The IUPAC name of (1-methylsulfanylpropan-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate (CID 88678159) is (1-methylsulfanylpropan-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate.
What is the SMILES notation for (1-methylsulfanylpropan-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate?
The canonical SMILES for (1-methylsulfanylpropan-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate is CSCC(C)=NOC(=O)N(C)C(=O)CCl.
What is the InChIKey of (1-methylsulfanylpropan-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate?
The InChIKey is RMIXETLNAYNZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O3S/c1-6(5-15-3)10-14-8(13)11(2)7(12)4-9/h4-5H2,1-3H3.
What are the key properties of (1-methylsulfanylpropan-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate?
(1-methylsulfanylpropan-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate has a molecular weight of 252.72 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfanylpropan-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate is sourced from PubChem (CID 88678159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).