3-piperidin-1-ylbenzenethiol

C11H15NS — CID 13029856

IUPAC3-piperidin-1-ylbenzenethiol
SMILESSc1cccc(N2CCCCC2)c1
InChIInChI=1S/C11H15NS/c13-11-6-4-5-10(9-11)12-7-2-1-3-8-12/h4-6,9,13H,1-3,7-8H2
InChIKeyFDDUSCBWEOFDKJ-UHFFFAOYSA-N
MW193.32 g/mol
LogP2.97
Rot. Bonds1

About 3-piperidin-1-ylbenzenethiol

3-piperidin-1-ylbenzenethiol (PubChem CID 13029856) has the molecular formula C11H15NS and a molecular weight of 193.32 g/mol. Its IUPAC name is 3-piperidin-1-ylbenzenethiol.

Molecular Properties

Compound Name3-piperidin-1-ylbenzenethiol
PubChem CID13029856
Molecular FormulaC11H15NS
Molecular Weight193.32 g/mol
Exact Mass193.09
IUPAC Name3-piperidin-1-ylbenzenethiol
SMILESSc1cccc(N2CCCCC2)c1
InChIInChI=1S/C11H15NS/c13-11-6-4-5-10(9-11)12-7-2-1-3-8-12/h4-6,9,13H,1-3,7-8H2
InChIKeyFDDUSCBWEOFDKJ-UHFFFAOYSA-N
XLogP2.97
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)azonane
CID 145391535
1-(3-bromophenyl)pyrrolidine
CID 7016459
1-(3-methoxyphenyl)azepane
CID 57276431
N-phosphanyl-3-pyrrolidin-1-ylaniline
CID 59272549
3-piperidin-1-ylbenzenecarbothioamide
CID 39244570
1-(3-methylphenyl)piperidine;propane
CID 143942273
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
(3-pyrrolidin-1-ylphenyl)methanol
CID 7162062
1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672180
3-(3-piperidin-1-ylphenyl)pyridine
CID 166240155
3-[3-(azepan-1-yl)phenyl]propan-1-amine
CID 28806993

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylbenzenethiol?
The IUPAC name of 3-piperidin-1-ylbenzenethiol (CID 13029856) is 3-piperidin-1-ylbenzenethiol.
What is the SMILES notation for 3-piperidin-1-ylbenzenethiol?
The canonical SMILES for 3-piperidin-1-ylbenzenethiol is Sc1cccc(N2CCCCC2)c1.
What is the InChIKey of 3-piperidin-1-ylbenzenethiol?
The InChIKey is FDDUSCBWEOFDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c13-11-6-4-5-10(9-11)12-7-2-1-3-8-12/h4-6,9,13H,1-3,7-8H2.
What are the key properties of 3-piperidin-1-ylbenzenethiol?
3-piperidin-1-ylbenzenethiol has a molecular weight of 193.32 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylbenzenethiol is sourced from PubChem (CID 13029856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).