1-methylsulfanyl-3-propan-2-ylpyrrolidine

C8H17NS — CID 134442971

IUPAC1-methylsulfanyl-3-propan-2-ylpyrrolidine
SMILESCSN1CCC(C(C)C)C1
InChIInChI=1S/C8H17NS/c1-7(2)8-4-5-9(6-8)10-3/h7-8H,4-6H2,1-3H3
InChIKeyUHIBFISDRQFMKR-UHFFFAOYSA-N
MW159.30 g/mol
LogP2.24
Rot. Bonds2

About 1-methylsulfanyl-3-propan-2-ylpyrrolidine

1-methylsulfanyl-3-propan-2-ylpyrrolidine (PubChem CID 134442971) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 1-methylsulfanyl-3-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name1-methylsulfanyl-3-propan-2-ylpyrrolidine
PubChem CID134442971
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name1-methylsulfanyl-3-propan-2-ylpyrrolidine
SMILESCSN1CCC(C(C)C)C1
InChIInChI=1S/C8H17NS/c1-7(2)8-4-5-9(6-8)10-3/h7-8H,4-6H2,1-3H3
InChIKeyUHIBFISDRQFMKR-UHFFFAOYSA-N
XLogP2.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-methylsulfanyl-3-propan-2-ylpyrrolidine?
The IUPAC name of 1-methylsulfanyl-3-propan-2-ylpyrrolidine (CID 134442971) is 1-methylsulfanyl-3-propan-2-ylpyrrolidine.
What is the SMILES notation for 1-methylsulfanyl-3-propan-2-ylpyrrolidine?
The canonical SMILES for 1-methylsulfanyl-3-propan-2-ylpyrrolidine is CSN1CCC(C(C)C)C1.
What is the InChIKey of 1-methylsulfanyl-3-propan-2-ylpyrrolidine?
The InChIKey is UHIBFISDRQFMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-7(2)8-4-5-9(6-8)10-3/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-methylsulfanyl-3-propan-2-ylpyrrolidine?
1-methylsulfanyl-3-propan-2-ylpyrrolidine has a molecular weight of 159.30 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-3-propan-2-ylpyrrolidine is sourced from PubChem (CID 134442971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).