2,2-dimethylhexan-3-yl N-methylsulfonylcarbamate

C10H21NO4S — CID 175168150

IUPAC2,2-dimethylhexan-3-yl N-methylsulfonylcarbamate
SMILESCCCC(OC(=O)NS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C10H21NO4S/c1-6-7-8(10(2,3)4)15-9(12)11-16(5,13)14/h8H,6-7H2,1-5H3,(H,11,12)
InChIKeyPNYSBRXBYXRWHM-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.89
Rot. Bonds4

About 2,2-dimethylhexan-3-yl N-methylsulfonylcarbamate

2,2-dimethylhexan-3-yl N-methylsulfonylcarbamate (PubChem CID 175168150) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2,2-dimethylhexan-3-yl N-methylsulfonylcarbamate.

Molecular Properties

Compound Name2,2-dimethylhexan-3-yl N-methylsulfonylcarbamate
PubChem CID175168150
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name2,2-dimethylhexan-3-yl N-methylsulfonylcarbamate
SMILESCCCC(OC(=O)NS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C10H21NO4S/c1-6-7-8(10(2,3)4)15-9(12)11-16(5,13)14/h8H,6-7H2,1-5H3,(H,11,12)
InChIKeyPNYSBRXBYXRWHM-UHFFFAOYSA-N
XLogP1.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethylhexan-3-yl N-methylsulfonylcarbamate with MolForge

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

Launch Full Analysis

Related Compounds

[(2R)-3-carbamoyloxy-2-fluoro-4,4-dimethylpentyl] methanesulfonate
CID 87383330
[(2R)-1-carbamoyloxy-2-fluoro-4,4-dimethylpentan-3-yl] methanesulfonate
CID 87383331
(3-Carbamoyloxy-2-fluoro-4,4-dimethylpentyl) methanesulfonate
CID 87383332
2,2,5,5-Tetramethyl-3-(sulfinatocarbamoyloxy)hexane
CID 89990887
2,2,5,5-tetramethylhexan-3-yl N-sulfanylcarbamate
CID 139502154
2,2,5,5-Tetramethyl-3-(sulfinocarbamoyloxy)hexane
CID 89990888

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhexan-3-yl N-methylsulfonylcarbamate?
The IUPAC name of 2,2-dimethylhexan-3-yl N-methylsulfonylcarbamate (CID 175168150) is 2,2-dimethylhexan-3-yl N-methylsulfonylcarbamate.
What is the SMILES notation for 2,2-dimethylhexan-3-yl N-methylsulfonylcarbamate?
The canonical SMILES for 2,2-dimethylhexan-3-yl N-methylsulfonylcarbamate is CCCC(OC(=O)NS(C)(=O)=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethylhexan-3-yl N-methylsulfonylcarbamate?
The InChIKey is PNYSBRXBYXRWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-6-7-8(10(2,3)4)15-9(12)11-16(5,13)14/h8H,6-7H2,1-5H3,(H,11,12).
What are the key properties of 2,2-dimethylhexan-3-yl N-methylsulfonylcarbamate?
2,2-dimethylhexan-3-yl N-methylsulfonylcarbamate has a molecular weight of 251.35 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhexan-3-yl N-methylsulfonylcarbamate is sourced from PubChem (CID 175168150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).