methanethiol;1-methylpyrrolidin-2-one

C6H13NOS — CID 174894965

IUPACmethanethiol;1-methylpyrrolidin-2-one
SMILESCN1CCCC1=O.CS
InChIInChI=1S/C5H9NO.CH4S/c1-6-4-2-3-5(6)7;1-2/h2-4H2,1H3;2H,1H3
InChIKeyIZWVXDNMSPRAOB-UHFFFAOYSA-N
MW147.24 g/mol
LogP0.78
Rot. Bonds

About methanethiol;1-methylpyrrolidin-2-one

methanethiol;1-methylpyrrolidin-2-one (PubChem CID 174894965) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is methanethiol;1-methylpyrrolidin-2-one.

Molecular Properties

Compound Namemethanethiol;1-methylpyrrolidin-2-one
PubChem CID174894965
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC Namemethanethiol;1-methylpyrrolidin-2-one
SMILESCN1CCCC1=O.CS
InChIInChI=1S/C5H9NO.CH4S/c1-6-4-2-3-5(6)7;1-2/h2-4H2,1H3;2H,1H3
InChIKeyIZWVXDNMSPRAOB-UHFFFAOYSA-N
XLogP0.78
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanethiol;1-methylpyrrolidin-2-one?
The IUPAC name of methanethiol;1-methylpyrrolidin-2-one (CID 174894965) is methanethiol;1-methylpyrrolidin-2-one.
What is the SMILES notation for methanethiol;1-methylpyrrolidin-2-one?
The canonical SMILES for methanethiol;1-methylpyrrolidin-2-one is CN1CCCC1=O.CS.
What is the InChIKey of methanethiol;1-methylpyrrolidin-2-one?
The InChIKey is IZWVXDNMSPRAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.CH4S/c1-6-4-2-3-5(6)7;1-2/h2-4H2,1H3;2H,1H3.
What are the key properties of methanethiol;1-methylpyrrolidin-2-one?
methanethiol;1-methylpyrrolidin-2-one has a molecular weight of 147.24 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;1-methylpyrrolidin-2-one is sourced from PubChem (CID 174894965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).