2-cyclohexylsulfanyl-1-pyrrolidin-1-ylethanone

C12H21NOS — CID 2402560

IUPAC2-cyclohexylsulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSC1CCCCC1)N1CCCC1
InChIInChI=1S/C12H21NOS/c14-12(13-8-4-5-9-13)10-15-11-6-2-1-3-7-11/h11H,1-10H2
InChIKeyGUHBHAACNCYWDH-UHFFFAOYSA-N
MW227.37 g/mol
LogP2.67
Rot. Bonds3

About 2-cyclohexylsulfanyl-1-pyrrolidin-1-ylethanone

2-cyclohexylsulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 2402560) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID2402560
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name2-cyclohexylsulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSC1CCCCC1)N1CCCC1
InChIInChI=1S/C12H21NOS/c14-12(13-8-4-5-9-13)10-15-11-6-2-1-3-7-11/h11H,1-10H2
InChIKeyGUHBHAACNCYWDH-UHFFFAOYSA-N
XLogP2.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-cyclohexylsulfanyl-1-pyrrolidin-1-ylethanone (CID 2402560) is 2-cyclohexylsulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-cyclohexylsulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-cyclohexylsulfanyl-1-pyrrolidin-1-ylethanone is O=C(CSC1CCCCC1)N1CCCC1.
What is the InChIKey of 2-cyclohexylsulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is GUHBHAACNCYWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c14-12(13-8-4-5-9-13)10-15-11-6-2-1-3-7-11/h11H,1-10H2.
What are the key properties of 2-cyclohexylsulfanyl-1-pyrrolidin-1-ylethanone?
2-cyclohexylsulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 227.37 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 2402560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).