propan-2-yl N-(3-methylsulfonylpropyl)carbamate

C8H17NO4S — CID 116655205

IUPACpropan-2-yl N-(3-methylsulfonylpropyl)carbamate
SMILESCC(C)OC(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C8H17NO4S/c1-7(2)13-8(10)9-5-4-6-14(3,11)12/h7H,4-6H2,1-3H3,(H,9,10)
InChIKeyITQWFJGNOUWWJM-UHFFFAOYSA-N
MW223.29 g/mol
LogP0.56
Rot. Bonds5

About propan-2-yl N-(3-methylsulfonylpropyl)carbamate

propan-2-yl N-(3-methylsulfonylpropyl)carbamate (PubChem CID 116655205) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is propan-2-yl N-(3-methylsulfonylpropyl)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-(3-methylsulfonylpropyl)carbamate
PubChem CID116655205
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Namepropan-2-yl N-(3-methylsulfonylpropyl)carbamate
SMILESCC(C)OC(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C8H17NO4S/c1-7(2)13-8(10)9-5-4-6-14(3,11)12/h7H,4-6H2,1-3H3,(H,9,10)
InChIKeyITQWFJGNOUWWJM-UHFFFAOYSA-N
XLogP0.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl N-(3-ethoxypropyl)carbamate
CID 116653800
3-chloro-2-methyl-N-(3-methylsulfonylpropyl)propanamide
CID 62726649
propan-2-yl N-(2-chloroethyl)carbamate
CID 15649892
propan-2-yl N-[2-[di(propan-2-yl)amino]ethyl]carbamate
CID 116653876
propan-2-yl N-(2,2-dimethyl-3-methylsulfonylpropyl)carbamate
CID 89000381
propan-2-yl N-(5-methylheptyl)carbamate
CID 129015381
2-chloro-N-(3-methylsulfonylpropyl)acetamide
CID 61019975
2-methoxy-N-(3-methylsulfonylpropyl)acetamide
CID 61149401
propan-2-yl N-(3-triethoxysilylpropyl)carbamate
CID 87069299
propan-2-yl N-[4-[methyl(methylidene)-λ4-sulfanyl]butyl]carbamate
CID 123554481
1-butyl-3-(3-methylsulfonylpropyl)urea
CID 115597957
1-ethyl-3-(3-methylsulfonylpropyl)urea
CID 47481210

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-(3-methylsulfonylpropyl)carbamate?
The IUPAC name of propan-2-yl N-(3-methylsulfonylpropyl)carbamate (CID 116655205) is propan-2-yl N-(3-methylsulfonylpropyl)carbamate.
What is the SMILES notation for propan-2-yl N-(3-methylsulfonylpropyl)carbamate?
The canonical SMILES for propan-2-yl N-(3-methylsulfonylpropyl)carbamate is CC(C)OC(=O)NCCCS(C)(=O)=O.
What is the InChIKey of propan-2-yl N-(3-methylsulfonylpropyl)carbamate?
The InChIKey is ITQWFJGNOUWWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-7(2)13-8(10)9-5-4-6-14(3,11)12/h7H,4-6H2,1-3H3,(H,9,10).
What are the key properties of propan-2-yl N-(3-methylsulfonylpropyl)carbamate?
propan-2-yl N-(3-methylsulfonylpropyl)carbamate has a molecular weight of 223.29 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(3-methylsulfonylpropyl)carbamate is sourced from PubChem (CID 116655205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).