3-cycloheptylsulfanylaniline

C13H19NS — CID 82929136

IUPAC3-cycloheptylsulfanylaniline
SMILESNc1cccc(SC2CCCCCC2)c1
InChIInChI=1S/C13H19NS/c14-11-6-5-9-13(10-11)15-12-7-3-1-2-4-8-12/h5-6,9-10,12H,1-4,7-8,14H2
InChIKeyRLUDUADEHPTOPS-UHFFFAOYSA-N
MW221.37 g/mol
LogP4.08
Rot. Bonds2

About 3-cycloheptylsulfanylaniline

3-cycloheptylsulfanylaniline (PubChem CID 82929136) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 3-cycloheptylsulfanylaniline.

Molecular Properties

Compound Name3-cycloheptylsulfanylaniline
PubChem CID82929136
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name3-cycloheptylsulfanylaniline
SMILESNc1cccc(SC2CCCCCC2)c1
InChIInChI=1S/C13H19NS/c14-11-6-5-9-13(10-11)15-12-7-3-1-2-4-8-12/h5-6,9-10,12H,1-4,7-8,14H2
InChIKeyRLUDUADEHPTOPS-UHFFFAOYSA-N
XLogP4.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cycloheptylsulfanylaniline?
The IUPAC name of 3-cycloheptylsulfanylaniline (CID 82929136) is 3-cycloheptylsulfanylaniline.
What is the SMILES notation for 3-cycloheptylsulfanylaniline?
The canonical SMILES for 3-cycloheptylsulfanylaniline is Nc1cccc(SC2CCCCCC2)c1.
What is the InChIKey of 3-cycloheptylsulfanylaniline?
The InChIKey is RLUDUADEHPTOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c14-11-6-5-9-13(10-11)15-12-7-3-1-2-4-8-12/h5-6,9-10,12H,1-4,7-8,14H2.
What are the key properties of 3-cycloheptylsulfanylaniline?
3-cycloheptylsulfanylaniline has a molecular weight of 221.37 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptylsulfanylaniline is sourced from PubChem (CID 82929136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).