[(2-methyl-2-methylsulfanylpropylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate

C9H15ClN2O3S — CID 54258919

IUPAC[(2-methyl-2-methylsulfanylpropylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate
SMILESCSC(C)(C)C=NOC(=O)N(C)C(=O)CCl
InChIInChI=1S/C9H15ClN2O3S/c1-9(2,16-4)6-11-15-8(14)12(3)7(13)5-10/h6H,5H2,1-4H3
InChIKeyRCBUBVOINUNIKN-UHFFFAOYSA-N
MW266.75 g/mol
LogP1.95
Rot. Bonds4

About [(2-methyl-2-methylsulfanylpropylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate

[(2-methyl-2-methylsulfanylpropylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate (PubChem CID 54258919) has the molecular formula C9H15ClN2O3S and a molecular weight of 266.75 g/mol. Its IUPAC name is [(2-methyl-2-methylsulfanylpropylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate.

Molecular Properties

Compound Name[(2-methyl-2-methylsulfanylpropylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate
PubChem CID54258919
Molecular FormulaC9H15ClN2O3S
Molecular Weight266.75 g/mol
Exact Mass266.05
IUPAC Name[(2-methyl-2-methylsulfanylpropylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate
SMILESCSC(C)(C)C=NOC(=O)N(C)C(=O)CCl
InChIInChI=1S/C9H15ClN2O3S/c1-9(2,16-4)6-11-15-8(14)12(3)7(13)5-10/h6H,5H2,1-4H3
InChIKeyRCBUBVOINUNIKN-UHFFFAOYSA-N
XLogP1.95
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 51.95
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-methyl-2-methylsulfanylpropylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate?
The IUPAC name of [(2-methyl-2-methylsulfanylpropylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate (CID 54258919) is [(2-methyl-2-methylsulfanylpropylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate.
What is the SMILES notation for [(2-methyl-2-methylsulfanylpropylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate?
The canonical SMILES for [(2-methyl-2-methylsulfanylpropylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate is CSC(C)(C)C=NOC(=O)N(C)C(=O)CCl.
What is the InChIKey of [(2-methyl-2-methylsulfanylpropylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate?
The InChIKey is RCBUBVOINUNIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O3S/c1-9(2,16-4)6-11-15-8(14)12(3)7(13)5-10/h6H,5H2,1-4H3.
What are the key properties of [(2-methyl-2-methylsulfanylpropylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate?
[(2-methyl-2-methylsulfanylpropylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate has a molecular weight of 266.75 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methyl-2-methylsulfanylpropylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate is sourced from PubChem (CID 54258919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).