4-pyrrolidin-1-yl-2-sulfanylbutan-1-ol

C8H17NOS — CID 88718008

IUPAC4-pyrrolidin-1-yl-2-sulfanylbutan-1-ol
SMILESOCC(S)CCN1CCCC1
InChIInChI=1S/C8H17NOS/c10-7-8(11)3-6-9-4-1-2-5-9/h8,10-11H,1-7H2
InChIKeyOJQBDYWXJJMTQD-UHFFFAOYSA-N
MW175.30 g/mol
LogP0.76
Rot. Bonds4

About 4-pyrrolidin-1-yl-2-sulfanylbutan-1-ol

4-pyrrolidin-1-yl-2-sulfanylbutan-1-ol (PubChem CID 88718008) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 4-pyrrolidin-1-yl-2-sulfanylbutan-1-ol.

Molecular Properties

Compound Name4-pyrrolidin-1-yl-2-sulfanylbutan-1-ol
PubChem CID88718008
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name4-pyrrolidin-1-yl-2-sulfanylbutan-1-ol
SMILESOCC(S)CCN1CCCC1
InChIInChI=1S/C8H17NOS/c10-7-8(11)3-6-9-4-1-2-5-9/h8,10-11H,1-7H2
InChIKeyOJQBDYWXJJMTQD-UHFFFAOYSA-N
XLogP0.76
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-pyrrolidin-1-yl-2-sulfanylbutan-1-ol?
The IUPAC name of 4-pyrrolidin-1-yl-2-sulfanylbutan-1-ol (CID 88718008) is 4-pyrrolidin-1-yl-2-sulfanylbutan-1-ol.
What is the SMILES notation for 4-pyrrolidin-1-yl-2-sulfanylbutan-1-ol?
The canonical SMILES for 4-pyrrolidin-1-yl-2-sulfanylbutan-1-ol is OCC(S)CCN1CCCC1.
What is the InChIKey of 4-pyrrolidin-1-yl-2-sulfanylbutan-1-ol?
The InChIKey is OJQBDYWXJJMTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c10-7-8(11)3-6-9-4-1-2-5-9/h8,10-11H,1-7H2.
What are the key properties of 4-pyrrolidin-1-yl-2-sulfanylbutan-1-ol?
4-pyrrolidin-1-yl-2-sulfanylbutan-1-ol has a molecular weight of 175.30 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-yl-2-sulfanylbutan-1-ol is sourced from PubChem (CID 88718008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).