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

C9H19NS — CID 146572733

IUPAC2-methyl-4-pyrrolidin-1-ylbutane-2-thiol
SMILESCC(C)(S)CCN1CCCC1
InChIInChI=1S/C9H19NS/c1-9(2,11)5-8-10-6-3-4-7-10/h11H,3-8H2,1-2H3
InChIKeyJRMBCEJBLVFZPS-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.18
Rot. Bonds3

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

2-methyl-4-pyrrolidin-1-ylbutane-2-thiol (PubChem CID 146572733) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 2-methyl-4-pyrrolidin-1-ylbutane-2-thiol.

Molecular Properties

Compound Name2-methyl-4-pyrrolidin-1-ylbutane-2-thiol
PubChem CID146572733
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name2-methyl-4-pyrrolidin-1-ylbutane-2-thiol
SMILESCC(C)(S)CCN1CCCC1
InChIInChI=1S/C9H19NS/c1-9(2,11)5-8-10-6-3-4-7-10/h11H,3-8H2,1-2H3
InChIKeyJRMBCEJBLVFZPS-UHFFFAOYSA-N
XLogP2.18
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.18
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-2-thiol?
The IUPAC name of 2-methyl-4-pyrrolidin-1-ylbutane-2-thiol (CID 146572733) is 2-methyl-4-pyrrolidin-1-ylbutane-2-thiol.
What is the SMILES notation for 2-methyl-4-pyrrolidin-1-ylbutane-2-thiol?
The canonical SMILES for 2-methyl-4-pyrrolidin-1-ylbutane-2-thiol is CC(C)(S)CCN1CCCC1.
What is the InChIKey of 2-methyl-4-pyrrolidin-1-ylbutane-2-thiol?
The InChIKey is JRMBCEJBLVFZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-9(2,11)5-8-10-6-3-4-7-10/h11H,3-8H2,1-2H3.
What are the key properties of 2-methyl-4-pyrrolidin-1-ylbutane-2-thiol?
2-methyl-4-pyrrolidin-1-ylbutane-2-thiol has a molecular weight of 173.32 g/mol, XLogP of 2.18, 3 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-2-thiol is sourced from PubChem (CID 146572733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).