4-(propylsulfanylmethyl)pyrrolidin-3-ol

C8H17NOS — CID 72960878

IUPAC4-(propylsulfanylmethyl)pyrrolidin-3-ol
SMILESCCCSCC1CNCC1O
InChIInChI=1S/C8H17NOS/c1-2-3-11-6-7-4-9-5-8(7)10/h7-10H,2-6H2,1H3
InChIKeyMRHDXJIGTHQCLX-UHFFFAOYSA-N
MW175.30 g/mol
LogP0.71
Rot. Bonds4

About 4-(propylsulfanylmethyl)pyrrolidin-3-ol

4-(propylsulfanylmethyl)pyrrolidin-3-ol (PubChem CID 72960878) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 4-(propylsulfanylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name4-(propylsulfanylmethyl)pyrrolidin-3-ol
PubChem CID72960878
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name4-(propylsulfanylmethyl)pyrrolidin-3-ol
SMILESCCCSCC1CNCC1O
InChIInChI=1S/C8H17NOS/c1-2-3-11-6-7-4-9-5-8(7)10/h7-10H,2-6H2,1H3
InChIKeyMRHDXJIGTHQCLX-UHFFFAOYSA-N
XLogP0.71
TPSA32.26 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 ≤ 50.71
H-Bond Donors ≤ 52
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 4-(propylsulfanylmethyl)pyrrolidin-3-ol?
The IUPAC name of 4-(propylsulfanylmethyl)pyrrolidin-3-ol (CID 72960878) is 4-(propylsulfanylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for 4-(propylsulfanylmethyl)pyrrolidin-3-ol?
The canonical SMILES for 4-(propylsulfanylmethyl)pyrrolidin-3-ol is CCCSCC1CNCC1O.
What is the InChIKey of 4-(propylsulfanylmethyl)pyrrolidin-3-ol?
The InChIKey is MRHDXJIGTHQCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-2-3-11-6-7-4-9-5-8(7)10/h7-10H,2-6H2,1H3.
What are the key properties of 4-(propylsulfanylmethyl)pyrrolidin-3-ol?
4-(propylsulfanylmethyl)pyrrolidin-3-ol has a molecular weight of 175.30 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propylsulfanylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 72960878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).