2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol

C10H21NOS — CID 66106046

IUPAC2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol
SMILESCC(CO)CSCCN1CCCC1
InChIInChI=1S/C10H21NOS/c1-10(8-12)9-13-7-6-11-4-2-3-5-11/h10,12H,2-9H2,1H3
InChIKeyXJCYKNRKEYYRQU-UHFFFAOYSA-N
MW203.35 g/mol
LogP1.44
Rot. Bonds6

About 2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol

2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol (PubChem CID 66106046) has the molecular formula C10H21NOS and a molecular weight of 203.35 g/mol. Its IUPAC name is 2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol
PubChem CID66106046
Molecular FormulaC10H21NOS
Molecular Weight203.35 g/mol
Exact Mass203.13
IUPAC Name2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol
SMILESCC(CO)CSCCN1CCCC1
InChIInChI=1S/C10H21NOS/c1-10(8-12)9-13-7-6-11-4-2-3-5-11/h10,12H,2-9H2,1H3
InChIKeyXJCYKNRKEYYRQU-UHFFFAOYSA-N
XLogP1.44
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 51.44
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol?
The IUPAC name of 2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol (CID 66106046) is 2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol.
What is the SMILES notation for 2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol?
The canonical SMILES for 2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol is CC(CO)CSCCN1CCCC1.
What is the InChIKey of 2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol?
The InChIKey is XJCYKNRKEYYRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NOS/c1-10(8-12)9-13-7-6-11-4-2-3-5-11/h10,12H,2-9H2,1H3.
What are the key properties of 2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol?
2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol has a molecular weight of 203.35 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propan-1-ol is sourced from PubChem (CID 66106046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).