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

C9H19NOS — CID 11264610

IUPAC(3R,4S)-4-(butylsulfanylmethyl)pyrrolidin-3-ol
SMILESCCCCSC[C@H]1CNC[C@@H]1O
InChIInChI=1S/C9H19NOS/c1-2-3-4-12-7-8-5-10-6-9(8)11/h8-11H,2-7H2,1H3/t8-,9+/m1/s1
InChIKeyUSBNKBJVXJQRLF-BDAKNGLRSA-N
MW189.32 g/mol
LogP1.10
Rot. Bonds5

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

(3R,4S)-4-(butylsulfanylmethyl)pyrrolidin-3-ol (PubChem CID 11264610) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is (3R,4S)-4-(butylsulfanylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-(butylsulfanylmethyl)pyrrolidin-3-ol
PubChem CID11264610
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name(3R,4S)-4-(butylsulfanylmethyl)pyrrolidin-3-ol
SMILESCCCCSC[C@H]1CNC[C@@H]1O
InChIInChI=1S/C9H19NOS/c1-2-3-4-12-7-8-5-10-6-9(8)11/h8-11H,2-7H2,1H3/t8-,9+/m1/s1
InChIKeyUSBNKBJVXJQRLF-BDAKNGLRSA-N
XLogP1.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.10
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-(butylsulfanylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3R,4S)-4-(butylsulfanylmethyl)pyrrolidin-3-ol (CID 11264610) is (3R,4S)-4-(butylsulfanylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-4-(butylsulfanylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-4-(butylsulfanylmethyl)pyrrolidin-3-ol is CCCCSC[C@H]1CNC[C@@H]1O.
What is the InChIKey of (3R,4S)-4-(butylsulfanylmethyl)pyrrolidin-3-ol?
The InChIKey is USBNKBJVXJQRLF-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H19NOS/c1-2-3-4-12-7-8-5-10-6-9(8)11/h8-11H,2-7H2,1H3/t8-,9+/m1/s1.
What are the key properties of (3R,4S)-4-(butylsulfanylmethyl)pyrrolidin-3-ol?
(3R,4S)-4-(butylsulfanylmethyl)pyrrolidin-3-ol has a molecular weight of 189.32 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(butylsulfanylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 11264610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).