2-methyl-4-pyrrolidin-1-ylbutane-1-thiol

C9H19NS — CID 23362535

IUPAC2-methyl-4-pyrrolidin-1-ylbutane-1-thiol
SMILESCC(CS)CCN1CCCC1
InChIInChI=1S/C9H19NS/c1-9(8-11)4-7-10-5-2-3-6-10/h9,11H,2-8H2,1H3
InChIKeySTSGAIMSZBMBQU-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.04
Rot. Bonds4

About 2-methyl-4-pyrrolidin-1-ylbutane-1-thiol

2-methyl-4-pyrrolidin-1-ylbutane-1-thiol (PubChem CID 23362535) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 2-methyl-4-pyrrolidin-1-ylbutane-1-thiol.

Molecular Properties

Compound Name2-methyl-4-pyrrolidin-1-ylbutane-1-thiol
PubChem CID23362535
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name2-methyl-4-pyrrolidin-1-ylbutane-1-thiol
SMILESCC(CS)CCN1CCCC1
InChIInChI=1S/C9H19NS/c1-9(8-11)4-7-10-5-2-3-6-10/h9,11H,2-8H2,1H3
InChIKeySTSGAIMSZBMBQU-UHFFFAOYSA-N
XLogP2.04
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-pyrrolidin-1-ylbutane-1-thiol?
The IUPAC name of 2-methyl-4-pyrrolidin-1-ylbutane-1-thiol (CID 23362535) is 2-methyl-4-pyrrolidin-1-ylbutane-1-thiol.
What is the SMILES notation for 2-methyl-4-pyrrolidin-1-ylbutane-1-thiol?
The canonical SMILES for 2-methyl-4-pyrrolidin-1-ylbutane-1-thiol is CC(CS)CCN1CCCC1.
What is the InChIKey of 2-methyl-4-pyrrolidin-1-ylbutane-1-thiol?
The InChIKey is STSGAIMSZBMBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-9(8-11)4-7-10-5-2-3-6-10/h9,11H,2-8H2,1H3.
What are the key properties of 2-methyl-4-pyrrolidin-1-ylbutane-1-thiol?
2-methyl-4-pyrrolidin-1-ylbutane-1-thiol has a molecular weight of 173.32 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-pyrrolidin-1-ylbutane-1-thiol is sourced from PubChem (CID 23362535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).