butan-2-yl N-methylsulfanylcarbamate

C6H13NO2S — CID 139310202

IUPACbutan-2-yl N-methylsulfanylcarbamate
SMILESCCC(C)OC(=O)NSC
InChIInChI=1S/C6H13NO2S/c1-4-5(2)9-6(8)7-10-3/h5H,4H2,1-3H3,(H,7,8)
InChIKeyDCVLMQYQOXSWTR-UHFFFAOYSA-N
MW163.24 g/mol
LogP1.79
Rot. Bonds3

About butan-2-yl N-methylsulfanylcarbamate

butan-2-yl N-methylsulfanylcarbamate (PubChem CID 139310202) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is butan-2-yl N-methylsulfanylcarbamate.

Molecular Properties

Compound Namebutan-2-yl N-methylsulfanylcarbamate
PubChem CID139310202
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Namebutan-2-yl N-methylsulfanylcarbamate
SMILESCCC(C)OC(=O)NSC
InChIInChI=1S/C6H13NO2S/c1-4-5(2)9-6(8)7-10-3/h5H,4H2,1-3H3,(H,7,8)
InChIKeyDCVLMQYQOXSWTR-UHFFFAOYSA-N
XLogP1.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl N-methylsulfanylcarbamate?
The IUPAC name of butan-2-yl N-methylsulfanylcarbamate (CID 139310202) is butan-2-yl N-methylsulfanylcarbamate.
What is the SMILES notation for butan-2-yl N-methylsulfanylcarbamate?
The canonical SMILES for butan-2-yl N-methylsulfanylcarbamate is CCC(C)OC(=O)NSC.
What is the InChIKey of butan-2-yl N-methylsulfanylcarbamate?
The InChIKey is DCVLMQYQOXSWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-4-5(2)9-6(8)7-10-3/h5H,4H2,1-3H3,(H,7,8).
What are the key properties of butan-2-yl N-methylsulfanylcarbamate?
butan-2-yl N-methylsulfanylcarbamate has a molecular weight of 163.24 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl N-methylsulfanylcarbamate is sourced from PubChem (CID 139310202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).