(3S)-1-methylsulfanyl-5-propan-2-ylpyrrolidin-3-ol

C8H17NOS — CID 130250900

IUPAC(3S)-1-methylsulfanyl-5-propan-2-ylpyrrolidin-3-ol
SMILESCSN1C[C@@H](O)CC1C(C)C
InChIInChI=1S/C8H17NOS/c1-6(2)8-4-7(10)5-9(8)11-3/h6-8,10H,4-5H2,1-3H3/t7-,8?/m0/s1
InChIKeyAQAIBZMQQGQDDO-JAMMHHFISA-N
MW175.30 g/mol
LogP1.36
Rot. Bonds2

About (3S)-1-methylsulfanyl-5-propan-2-ylpyrrolidin-3-ol

(3S)-1-methylsulfanyl-5-propan-2-ylpyrrolidin-3-ol (PubChem CID 130250900) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is (3S)-1-methylsulfanyl-5-propan-2-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-methylsulfanyl-5-propan-2-ylpyrrolidin-3-ol
PubChem CID130250900
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name(3S)-1-methylsulfanyl-5-propan-2-ylpyrrolidin-3-ol
SMILESCSN1C[C@@H](O)CC1C(C)C
InChIInChI=1S/C8H17NOS/c1-6(2)8-4-7(10)5-9(8)11-3/h6-8,10H,4-5H2,1-3H3/t7-,8?/m0/s1
InChIKeyAQAIBZMQQGQDDO-JAMMHHFISA-N
XLogP1.36
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-methylsulfanyl-5-propan-2-ylpyrrolidin-3-ol?
The IUPAC name of (3S)-1-methylsulfanyl-5-propan-2-ylpyrrolidin-3-ol (CID 130250900) is (3S)-1-methylsulfanyl-5-propan-2-ylpyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-methylsulfanyl-5-propan-2-ylpyrrolidin-3-ol?
The canonical SMILES for (3S)-1-methylsulfanyl-5-propan-2-ylpyrrolidin-3-ol is CSN1C[C@@H](O)CC1C(C)C.
What is the InChIKey of (3S)-1-methylsulfanyl-5-propan-2-ylpyrrolidin-3-ol?
The InChIKey is AQAIBZMQQGQDDO-JAMMHHFISA-N. The full InChI is InChI=1S/C8H17NOS/c1-6(2)8-4-7(10)5-9(8)11-3/h6-8,10H,4-5H2,1-3H3/t7-,8?/m0/s1.
What are the key properties of (3S)-1-methylsulfanyl-5-propan-2-ylpyrrolidin-3-ol?
(3S)-1-methylsulfanyl-5-propan-2-ylpyrrolidin-3-ol has a molecular weight of 175.30 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methylsulfanyl-5-propan-2-ylpyrrolidin-3-ol is sourced from PubChem (CID 130250900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).