(4-methylsulfanylphenyl)-pyrrolidin-1-ylmethanethione

C12H15NS2 — CID 7333695

IUPAC(4-methylsulfanylphenyl)-pyrrolidin-1-ylmethanethione
SMILESCSc1ccc(C(=S)N2CCCC2)cc1
InChIInChI=1S/C12H15NS2/c1-15-11-6-4-10(5-7-11)12(14)13-8-2-3-9-13/h4-7H,2-3,8-9H2,1H3
InChIKeyJXCICSZWAQZGMF-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.18
Rot. Bonds2

About (4-methylsulfanylphenyl)-pyrrolidin-1-ylmethanethione

(4-methylsulfanylphenyl)-pyrrolidin-1-ylmethanethione (PubChem CID 7333695) has the molecular formula C12H15NS2 and a molecular weight of 237.39 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)-pyrrolidin-1-ylmethanethione
PubChem CID7333695
Molecular FormulaC12H15NS2
Molecular Weight237.39 g/mol
Exact Mass237.06
IUPAC Name(4-methylsulfanylphenyl)-pyrrolidin-1-ylmethanethione
SMILESCSc1ccc(C(=S)N2CCCC2)cc1
InChIInChI=1S/C12H15NS2/c1-15-11-6-4-10(5-7-11)12(14)13-8-2-3-9-13/h4-7H,2-3,8-9H2,1H3
InChIKeyJXCICSZWAQZGMF-UHFFFAOYSA-N
XLogP3.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)-pyrrolidin-1-ylmethanethione?
The IUPAC name of (4-methylsulfanylphenyl)-pyrrolidin-1-ylmethanethione (CID 7333695) is (4-methylsulfanylphenyl)-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for (4-methylsulfanylphenyl)-pyrrolidin-1-ylmethanethione?
The canonical SMILES for (4-methylsulfanylphenyl)-pyrrolidin-1-ylmethanethione is CSc1ccc(C(=S)N2CCCC2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)-pyrrolidin-1-ylmethanethione?
The InChIKey is JXCICSZWAQZGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS2/c1-15-11-6-4-10(5-7-11)12(14)13-8-2-3-9-13/h4-7H,2-3,8-9H2,1H3.
What are the key properties of (4-methylsulfanylphenyl)-pyrrolidin-1-ylmethanethione?
(4-methylsulfanylphenyl)-pyrrolidin-1-ylmethanethione has a molecular weight of 237.39 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 7333695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).