[1-(2-chloroethylsulfanyl)-2-methylpropan-2-yl]carbamic acid

C7H14ClNO2S — CID 91198318

IUPAC[1-(2-chloroethylsulfanyl)-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(CSCCCl)NC(=O)O
InChIInChI=1S/C7H14ClNO2S/c1-7(2,9-6(10)11)5-12-4-3-8/h9H,3-5H2,1-2H3,(H,10,11)
InChIKeyQHZKXZVHAWXXAA-UHFFFAOYSA-N
MW211.71 g/mol
LogP2.00
Rot. Bonds5

About [1-(2-chloroethylsulfanyl)-2-methylpropan-2-yl]carbamic acid

[1-(2-chloroethylsulfanyl)-2-methylpropan-2-yl]carbamic acid (PubChem CID 91198318) has the molecular formula C7H14ClNO2S and a molecular weight of 211.71 g/mol. Its IUPAC name is [1-(2-chloroethylsulfanyl)-2-methylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(2-chloroethylsulfanyl)-2-methylpropan-2-yl]carbamic acid
PubChem CID91198318
Molecular FormulaC7H14ClNO2S
Molecular Weight211.71 g/mol
Exact Mass211.04
IUPAC Name[1-(2-chloroethylsulfanyl)-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(CSCCCl)NC(=O)O
InChIInChI=1S/C7H14ClNO2S/c1-7(2,9-6(10)11)5-12-4-3-8/h9H,3-5H2,1-2H3,(H,10,11)
InChIKeyQHZKXZVHAWXXAA-UHFFFAOYSA-N
XLogP2.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.71
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [1-(2-chloroethylsulfanyl)-2-methylpropan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroethylsulfanyl)-2-methylpropan-2-yl]carbamic acid?
The IUPAC name of [1-(2-chloroethylsulfanyl)-2-methylpropan-2-yl]carbamic acid (CID 91198318) is [1-(2-chloroethylsulfanyl)-2-methylpropan-2-yl]carbamic acid.
What is the SMILES notation for [1-(2-chloroethylsulfanyl)-2-methylpropan-2-yl]carbamic acid?
The canonical SMILES for [1-(2-chloroethylsulfanyl)-2-methylpropan-2-yl]carbamic acid is CC(C)(CSCCCl)NC(=O)O.
What is the InChIKey of [1-(2-chloroethylsulfanyl)-2-methylpropan-2-yl]carbamic acid?
The InChIKey is QHZKXZVHAWXXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClNO2S/c1-7(2,9-6(10)11)5-12-4-3-8/h9H,3-5H2,1-2H3,(H,10,11).
What are the key properties of [1-(2-chloroethylsulfanyl)-2-methylpropan-2-yl]carbamic acid?
[1-(2-chloroethylsulfanyl)-2-methylpropan-2-yl]carbamic acid has a molecular weight of 211.71 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroethylsulfanyl)-2-methylpropan-2-yl]carbamic acid is sourced from PubChem (CID 91198318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).