1-methylsulfanyl-1-[(2S)-pyrrolidin-2-yl]propan-1-ol

C8H17NOS — CID 146253505

IUPAC1-methylsulfanyl-1-[(2S)-pyrrolidin-2-yl]propan-1-ol
SMILESCCC(O)(SC)[C@@H]1CCCN1
InChIInChI=1S/C8H17NOS/c1-3-8(10,11-2)7-5-4-6-9-7/h7,9-10H,3-6H2,1-2H3/t7-,8?/m0/s1
InChIKeyQSTDGSCOSXACCZ-JAMMHHFISA-N
MW175.30 g/mol
LogP1.20
Rot. Bonds3

About 1-methylsulfanyl-1-[(2S)-pyrrolidin-2-yl]propan-1-ol

1-methylsulfanyl-1-[(2S)-pyrrolidin-2-yl]propan-1-ol (PubChem CID 146253505) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 1-methylsulfanyl-1-[(2S)-pyrrolidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name1-methylsulfanyl-1-[(2S)-pyrrolidin-2-yl]propan-1-ol
PubChem CID146253505
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name1-methylsulfanyl-1-[(2S)-pyrrolidin-2-yl]propan-1-ol
SMILESCCC(O)(SC)[C@@H]1CCCN1
InChIInChI=1S/C8H17NOS/c1-3-8(10,11-2)7-5-4-6-9-7/h7,9-10H,3-6H2,1-2H3/t7-,8?/m0/s1
InChIKeyQSTDGSCOSXACCZ-JAMMHHFISA-N
XLogP1.20
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-1-[(2S)-pyrrolidin-2-yl]propan-1-ol?
The IUPAC name of 1-methylsulfanyl-1-[(2S)-pyrrolidin-2-yl]propan-1-ol (CID 146253505) is 1-methylsulfanyl-1-[(2S)-pyrrolidin-2-yl]propan-1-ol.
What is the SMILES notation for 1-methylsulfanyl-1-[(2S)-pyrrolidin-2-yl]propan-1-ol?
The canonical SMILES for 1-methylsulfanyl-1-[(2S)-pyrrolidin-2-yl]propan-1-ol is CCC(O)(SC)[C@@H]1CCCN1.
What is the InChIKey of 1-methylsulfanyl-1-[(2S)-pyrrolidin-2-yl]propan-1-ol?
The InChIKey is QSTDGSCOSXACCZ-JAMMHHFISA-N. The full InChI is InChI=1S/C8H17NOS/c1-3-8(10,11-2)7-5-4-6-9-7/h7,9-10H,3-6H2,1-2H3/t7-,8?/m0/s1.
What are the key properties of 1-methylsulfanyl-1-[(2S)-pyrrolidin-2-yl]propan-1-ol?
1-methylsulfanyl-1-[(2S)-pyrrolidin-2-yl]propan-1-ol has a molecular weight of 175.30 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-1-[(2S)-pyrrolidin-2-yl]propan-1-ol is sourced from PubChem (CID 146253505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).