3-(3-pyrrolidin-1-ylpropylsulfanyl)butan-1-ol

C11H23NOS — CID 66138166

IUPAC3-(3-pyrrolidin-1-ylpropylsulfanyl)butan-1-ol
SMILESCC(CCO)SCCCN1CCCC1
InChIInChI=1S/C11H23NOS/c1-11(5-9-13)14-10-4-8-12-6-2-3-7-12/h11,13H,2-10H2,1H3
InChIKeyXWIHNDOJNZGKBU-UHFFFAOYSA-N
MW217.38 g/mol
LogP1.98
Rot. Bonds7

About 3-(3-pyrrolidin-1-ylpropylsulfanyl)butan-1-ol

3-(3-pyrrolidin-1-ylpropylsulfanyl)butan-1-ol (PubChem CID 66138166) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 3-(3-pyrrolidin-1-ylpropylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name3-(3-pyrrolidin-1-ylpropylsulfanyl)butan-1-ol
PubChem CID66138166
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name3-(3-pyrrolidin-1-ylpropylsulfanyl)butan-1-ol
SMILESCC(CCO)SCCCN1CCCC1
InChIInChI=1S/C11H23NOS/c1-11(5-9-13)14-10-4-8-12-6-2-3-7-12/h11,13H,2-10H2,1H3
InChIKeyXWIHNDOJNZGKBU-UHFFFAOYSA-N
XLogP1.98
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 51.98
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 3-(3-pyrrolidin-1-ylpropylsulfanyl)butan-1-ol?
The IUPAC name of 3-(3-pyrrolidin-1-ylpropylsulfanyl)butan-1-ol (CID 66138166) is 3-(3-pyrrolidin-1-ylpropylsulfanyl)butan-1-ol.
What is the SMILES notation for 3-(3-pyrrolidin-1-ylpropylsulfanyl)butan-1-ol?
The canonical SMILES for 3-(3-pyrrolidin-1-ylpropylsulfanyl)butan-1-ol is CC(CCO)SCCCN1CCCC1.
What is the InChIKey of 3-(3-pyrrolidin-1-ylpropylsulfanyl)butan-1-ol?
The InChIKey is XWIHNDOJNZGKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-11(5-9-13)14-10-4-8-12-6-2-3-7-12/h11,13H,2-10H2,1H3.
What are the key properties of 3-(3-pyrrolidin-1-ylpropylsulfanyl)butan-1-ol?
3-(3-pyrrolidin-1-ylpropylsulfanyl)butan-1-ol has a molecular weight of 217.38 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyrrolidin-1-ylpropylsulfanyl)butan-1-ol is sourced from PubChem (CID 66138166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).