(3R,4S)-4-(propylsulfanylmethyl)pyrrolidin-3-ol

C8H17NOS — CID 11435786

IUPAC(3R,4S)-4-(propylsulfanylmethyl)pyrrolidin-3-ol
SMILESCCCSC[C@H]1CNC[C@@H]1O
InChIInChI=1S/C8H17NOS/c1-2-3-11-6-7-4-9-5-8(7)10/h7-10H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyMRHDXJIGTHQCLX-SFYZADRCSA-N
MW175.30 g/mol
LogP0.71
Rot. Bonds4

About (3R,4S)-4-(propylsulfanylmethyl)pyrrolidin-3-ol

(3R,4S)-4-(propylsulfanylmethyl)pyrrolidin-3-ol (PubChem CID 11435786) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is (3R,4S)-4-(propylsulfanylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-(propylsulfanylmethyl)pyrrolidin-3-ol
PubChem CID11435786
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name(3R,4S)-4-(propylsulfanylmethyl)pyrrolidin-3-ol
SMILESCCCSC[C@H]1CNC[C@@H]1O
InChIInChI=1S/C8H17NOS/c1-2-3-11-6-7-4-9-5-8(7)10/h7-10H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyMRHDXJIGTHQCLX-SFYZADRCSA-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 (3R,4S)-4-(propylsulfanylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3R,4S)-4-(propylsulfanylmethyl)pyrrolidin-3-ol (CID 11435786) is (3R,4S)-4-(propylsulfanylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-4-(propylsulfanylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-4-(propylsulfanylmethyl)pyrrolidin-3-ol is CCCSC[C@H]1CNC[C@@H]1O.
What is the InChIKey of (3R,4S)-4-(propylsulfanylmethyl)pyrrolidin-3-ol?
The InChIKey is MRHDXJIGTHQCLX-SFYZADRCSA-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/t7-,8+/m1/s1.
What are the key properties of (3R,4S)-4-(propylsulfanylmethyl)pyrrolidin-3-ol?
(3R,4S)-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 (3R,4S)-4-(propylsulfanylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 11435786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).