methyl N-(4-methylsulfanylbutyl)carbamate

C7H15NO2S — CID 115637048

IUPACmethyl N-(4-methylsulfanylbutyl)carbamate
SMILESCOC(=O)NCCCCSC
InChIInChI=1S/C7H15NO2S/c1-10-7(9)8-5-3-4-6-11-2/h3-6H2,1-2H3,(H,8,9)
InChIKeyOBBNPWKLENUHKE-UHFFFAOYSA-N
MW177.27 g/mol
LogP1.49
Rot. Bonds5

About methyl N-(4-methylsulfanylbutyl)carbamate

methyl N-(4-methylsulfanylbutyl)carbamate (PubChem CID 115637048) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is methyl N-(4-methylsulfanylbutyl)carbamate.

Molecular Properties

Compound Namemethyl N-(4-methylsulfanylbutyl)carbamate
PubChem CID115637048
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Namemethyl N-(4-methylsulfanylbutyl)carbamate
SMILESCOC(=O)NCCCCSC
InChIInChI=1S/C7H15NO2S/c1-10-7(9)8-5-3-4-6-11-2/h3-6H2,1-2H3,(H,8,9)
InChIKeyOBBNPWKLENUHKE-UHFFFAOYSA-N
XLogP1.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[4-(methoxycarbonylamino)butyl]carbamate
CID 2255932
methyl N-[10-(methoxycarbonylamino)decyl]carbamate
CID 54285968
tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate
CID 107095523
N-(4-methylsulfanylbutyl)acetamide
CID 115635829
4-(methoxycarbonylamino)butylcarbamic acid
CID 139823188
methyl N-(3-methylsulfanylpropylcarbamothioylamino)carbamate
CID 7943104
methyl N-[12-(methylamino)dodecyl]carbamate
CID 158871093
methyl N-nonylcarbamate
CID 5102101
N-(5-methylsulfanylpentyl)propanamide
CID 104920124
6-(methoxycarbonylamino)hexanoic acid
CID 22382374
tert-butyl N-(4-methylsulfanylbutylamino)carbamate
CID 107237275
methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate
CID 111628168

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-methylsulfanylbutyl)carbamate?
The IUPAC name of methyl N-(4-methylsulfanylbutyl)carbamate (CID 115637048) is methyl N-(4-methylsulfanylbutyl)carbamate.
What is the SMILES notation for methyl N-(4-methylsulfanylbutyl)carbamate?
The canonical SMILES for methyl N-(4-methylsulfanylbutyl)carbamate is COC(=O)NCCCCSC.
What is the InChIKey of methyl N-(4-methylsulfanylbutyl)carbamate?
The InChIKey is OBBNPWKLENUHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-10-7(9)8-5-3-4-6-11-2/h3-6H2,1-2H3,(H,8,9).
What are the key properties of methyl N-(4-methylsulfanylbutyl)carbamate?
methyl N-(4-methylsulfanylbutyl)carbamate has a molecular weight of 177.27 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-methylsulfanylbutyl)carbamate is sourced from PubChem (CID 115637048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).