sulfanyl N-butan-2-ylcarbamate

C5H11NO2S — CID 58226162

IUPACsulfanyl N-butan-2-ylcarbamate
SMILESCCC(C)NC(=O)OS
InChIInChI=1S/C5H11NO2S/c1-3-4(2)6-5(7)8-9/h4,9H,3H2,1-2H3,(H,6,7)
InChIKeyVUHVBPRXIUPUIU-UHFFFAOYSA-N
MW149.22 g/mol
LogP1.36
Rot. Bonds2

About sulfanyl N-butan-2-ylcarbamate

sulfanyl N-butan-2-ylcarbamate (PubChem CID 58226162) has the molecular formula C5H11NO2S and a molecular weight of 149.22 g/mol. Its IUPAC name is sulfanyl N-butan-2-ylcarbamate.

Molecular Properties

Compound Namesulfanyl N-butan-2-ylcarbamate
PubChem CID58226162
Molecular FormulaC5H11NO2S
Molecular Weight149.22 g/mol
Exact Mass149.05
IUPAC Namesulfanyl N-butan-2-ylcarbamate
SMILESCCC(C)NC(=O)OS
InChIInChI=1S/C5H11NO2S/c1-3-4(2)6-5(7)8-9/h4,9H,3H2,1-2H3,(H,6,7)
InChIKeyVUHVBPRXIUPUIU-UHFFFAOYSA-N
XLogP1.36
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-ylcarbamoyl iodide
CID 118554163
N-[(2R)-butan-2-yl]-2-methylbutanamide
CID 88542995
[4-(butan-2-ylcarbamoyloxy)-1,2,5-oxadiazol-3-yl] N-butan-2-ylcarbamate
CID 70525644
tert-butyl N-[1-(butan-2-ylamino)propan-2-yl]carbamate
CID 107247367
N'-[(2R)-butan-2-yl]oxamide
CID 124605597
(2R,3R)-2-amino-N-[(2S)-butan-2-yl]-3-methylpentanamide
CID 93001596
(2R)-N-[(2S)-butan-2-yl]-2-chloropropanamide
CID 14711535
N-[(2S)-butan-2-yl]-3-methylbutanamide
CID 38989280
methyl N-[3-(butan-2-ylamino)-3-oxopropyl]carbamate
CID 115590026
1-butan-2-yl-3-(methoxymethyl)urea
CID 110675891
(2S)-N-butan-2-yl-2-(methylamino)propanamide
CID 130563801
tert-butyl N-[3-(butan-2-ylamino)butan-2-yl]carbamate
CID 130573926

Frequently Asked Questions

What is the IUPAC name of sulfanyl N-butan-2-ylcarbamate?
The IUPAC name of sulfanyl N-butan-2-ylcarbamate (CID 58226162) is sulfanyl N-butan-2-ylcarbamate.
What is the SMILES notation for sulfanyl N-butan-2-ylcarbamate?
The canonical SMILES for sulfanyl N-butan-2-ylcarbamate is CCC(C)NC(=O)OS.
What is the InChIKey of sulfanyl N-butan-2-ylcarbamate?
The InChIKey is VUHVBPRXIUPUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S/c1-3-4(2)6-5(7)8-9/h4,9H,3H2,1-2H3,(H,6,7).
What are the key properties of sulfanyl N-butan-2-ylcarbamate?
sulfanyl N-butan-2-ylcarbamate has a molecular weight of 149.22 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl N-butan-2-ylcarbamate is sourced from PubChem (CID 58226162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).