[2,2-bis(methylsulfanyl)propylideneamino] N-(2-chloroacetyl)-N-methylcarbamate

C9H15ClN2O3S2 — CID 54506934

IUPAC[2,2-bis(methylsulfanyl)propylideneamino] N-(2-chloroacetyl)-N-methylcarbamate
SMILESCSC(C)(C=NOC(=O)N(C)C(=O)CCl)SC
InChIInChI=1S/C9H15ClN2O3S2/c1-9(16-3,17-4)6-11-15-8(14)12(2)7(13)5-10/h6H,5H2,1-4H3
InChIKeyYGJSZOVJJABBFJ-UHFFFAOYSA-N
MW298.82 g/mol
LogP2.25
Rot. Bonds5

About [2,2-bis(methylsulfanyl)propylideneamino] N-(2-chloroacetyl)-N-methylcarbamate

[2,2-bis(methylsulfanyl)propylideneamino] N-(2-chloroacetyl)-N-methylcarbamate (PubChem CID 54506934) has the molecular formula C9H15ClN2O3S2 and a molecular weight of 298.82 g/mol. Its IUPAC name is [2,2-bis(methylsulfanyl)propylideneamino] N-(2-chloroacetyl)-N-methylcarbamate.

Molecular Properties

Compound Name[2,2-bis(methylsulfanyl)propylideneamino] N-(2-chloroacetyl)-N-methylcarbamate
PubChem CID54506934
Molecular FormulaC9H15ClN2O3S2
Molecular Weight298.82 g/mol
Exact Mass298.02
IUPAC Name[2,2-bis(methylsulfanyl)propylideneamino] N-(2-chloroacetyl)-N-methylcarbamate
SMILESCSC(C)(C=NOC(=O)N(C)C(=O)CCl)SC
InChIInChI=1S/C9H15ClN2O3S2/c1-9(16-3,17-4)6-11-15-8(14)12(2)7(13)5-10/h6H,5H2,1-4H3
InChIKeyYGJSZOVJJABBFJ-UHFFFAOYSA-N
XLogP2.25
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [2,2-bis(methylsulfanyl)propylideneamino] N-(2-chloroacetyl)-N-methylcarbamate?
The IUPAC name of [2,2-bis(methylsulfanyl)propylideneamino] N-(2-chloroacetyl)-N-methylcarbamate (CID 54506934) is [2,2-bis(methylsulfanyl)propylideneamino] N-(2-chloroacetyl)-N-methylcarbamate.
What is the SMILES notation for [2,2-bis(methylsulfanyl)propylideneamino] N-(2-chloroacetyl)-N-methylcarbamate?
The canonical SMILES for [2,2-bis(methylsulfanyl)propylideneamino] N-(2-chloroacetyl)-N-methylcarbamate is CSC(C)(C=NOC(=O)N(C)C(=O)CCl)SC.
What is the InChIKey of [2,2-bis(methylsulfanyl)propylideneamino] N-(2-chloroacetyl)-N-methylcarbamate?
The InChIKey is YGJSZOVJJABBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O3S2/c1-9(16-3,17-4)6-11-15-8(14)12(2)7(13)5-10/h6H,5H2,1-4H3.
What are the key properties of [2,2-bis(methylsulfanyl)propylideneamino] N-(2-chloroacetyl)-N-methylcarbamate?
[2,2-bis(methylsulfanyl)propylideneamino] N-(2-chloroacetyl)-N-methylcarbamate has a molecular weight of 298.82 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(methylsulfanyl)propylideneamino] N-(2-chloroacetyl)-N-methylcarbamate is sourced from PubChem (CID 54506934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).