2-ethyl-4-pyrrolidin-1-ylbutane-1-thiol

C10H21NS — CID 23362402

IUPAC2-ethyl-4-pyrrolidin-1-ylbutane-1-thiol
SMILESCCC(CS)CCN1CCCC1
InChIInChI=1S/C10H21NS/c1-2-10(9-12)5-8-11-6-3-4-7-11/h10,12H,2-9H2,1H3
InChIKeyZJXXWQNFWSLRBR-UHFFFAOYSA-N
MW187.35 g/mol
LogP2.43
Rot. Bonds5

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

2-ethyl-4-pyrrolidin-1-ylbutane-1-thiol (PubChem CID 23362402) has the molecular formula C10H21NS and a molecular weight of 187.35 g/mol. Its IUPAC name is 2-ethyl-4-pyrrolidin-1-ylbutane-1-thiol.

Molecular Properties

Compound Name2-ethyl-4-pyrrolidin-1-ylbutane-1-thiol
PubChem CID23362402
Molecular FormulaC10H21NS
Molecular Weight187.35 g/mol
Exact Mass187.14
IUPAC Name2-ethyl-4-pyrrolidin-1-ylbutane-1-thiol
SMILESCCC(CS)CCN1CCCC1
InChIInChI=1S/C10H21NS/c1-2-10(9-12)5-8-11-6-3-4-7-11/h10,12H,2-9H2,1H3
InChIKeyZJXXWQNFWSLRBR-UHFFFAOYSA-N
XLogP2.43
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.35
LogP ≤ 52.43
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-ethyl-4-pyrrolidin-1-ylbutane-1-thiol?
The IUPAC name of 2-ethyl-4-pyrrolidin-1-ylbutane-1-thiol (CID 23362402) is 2-ethyl-4-pyrrolidin-1-ylbutane-1-thiol.
What is the SMILES notation for 2-ethyl-4-pyrrolidin-1-ylbutane-1-thiol?
The canonical SMILES for 2-ethyl-4-pyrrolidin-1-ylbutane-1-thiol is CCC(CS)CCN1CCCC1.
What is the InChIKey of 2-ethyl-4-pyrrolidin-1-ylbutane-1-thiol?
The InChIKey is ZJXXWQNFWSLRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NS/c1-2-10(9-12)5-8-11-6-3-4-7-11/h10,12H,2-9H2,1H3.
What are the key properties of 2-ethyl-4-pyrrolidin-1-ylbutane-1-thiol?
2-ethyl-4-pyrrolidin-1-ylbutane-1-thiol has a molecular weight of 187.35 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-pyrrolidin-1-ylbutane-1-thiol is sourced from PubChem (CID 23362402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).