4-methylsulfonylbutan-2-yl carbamate

C6H13NO4S — CID 175546950

IUPAC4-methylsulfonylbutan-2-yl carbamate
SMILESCC(CCS(C)(=O)=O)OC(N)=O
InChIInChI=1S/C6H13NO4S/c1-5(11-6(7)8)3-4-12(2,9)10/h5H,3-4H2,1-2H3,(H2,7,8)
InChIKeyPNVZBSZVOZCARV-UHFFFAOYSA-N
MW195.24 g/mol
LogP-0.10
Rot. Bonds4

About 4-methylsulfonylbutan-2-yl carbamate

4-methylsulfonylbutan-2-yl carbamate (PubChem CID 175546950) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is 4-methylsulfonylbutan-2-yl carbamate.

Molecular Properties

Compound Name4-methylsulfonylbutan-2-yl carbamate
PubChem CID175546950
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Name4-methylsulfonylbutan-2-yl carbamate
SMILESCC(CCS(C)(=O)=O)OC(N)=O
InChIInChI=1S/C6H13NO4S/c1-5(11-6(7)8)3-4-12(2,9)10/h5H,3-4H2,1-2H3,(H2,7,8)
InChIKeyPNVZBSZVOZCARV-UHFFFAOYSA-N
XLogP-0.10
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dodecan-2-yl carbamate
CID 87166225
nonan-2-yl carbamate
CID 19093303
(2S)-2-azaniumyl-4-methylsulfonylbutanoate
CID 6994316
3-methyl-1-methylsulfonylbutane
CID 20712453
4-oxobutan-2-yl carbamate
CID 87311597
4,4-dichlorobutan-2-yl carbamate
CID 88641274
2-amino-N-(2-methoxypropyl)-4-methylsulfonylbutanamide
CID 102694855
2-amino-N-(1-amino-1-oxopropan-2-yl)-4-methylsulfonylbutanamide
CID 43545601
5-propylnonan-2-yl carbamate
CID 90320212
1-carbamoyloxyethanesulfonic acid
CID 174745548
3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid
CID 87151514
[(2S)-2-carbamoyloxypropyl]-trimethylazanium chloride
CID 45266828

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonylbutan-2-yl carbamate?
The IUPAC name of 4-methylsulfonylbutan-2-yl carbamate (CID 175546950) is 4-methylsulfonylbutan-2-yl carbamate.
What is the SMILES notation for 4-methylsulfonylbutan-2-yl carbamate?
The canonical SMILES for 4-methylsulfonylbutan-2-yl carbamate is CC(CCS(C)(=O)=O)OC(N)=O.
What is the InChIKey of 4-methylsulfonylbutan-2-yl carbamate?
The InChIKey is PNVZBSZVOZCARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S/c1-5(11-6(7)8)3-4-12(2,9)10/h5H,3-4H2,1-2H3,(H2,7,8).
What are the key properties of 4-methylsulfonylbutan-2-yl carbamate?
4-methylsulfonylbutan-2-yl carbamate has a molecular weight of 195.24 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonylbutan-2-yl carbamate is sourced from PubChem (CID 175546950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).