3-(thian-2-yl)aniline

C11H15NS — CID 105447669

IUPAC3-(thian-2-yl)aniline
SMILESNc1cccc(C2CCCCS2)c1
InChIInChI=1S/C11H15NS/c12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h3-5,8,11H,1-2,6-7,12H2
InChIKeyFDSZYFUDBPUWKA-UHFFFAOYSA-N
MW193.32 g/mol
LogP3.23
Rot. Bonds1

About 3-(thian-2-yl)aniline

3-(thian-2-yl)aniline (PubChem CID 105447669) has the molecular formula C11H15NS and a molecular weight of 193.32 g/mol. Its IUPAC name is 3-(thian-2-yl)aniline.

Molecular Properties

Compound Name3-(thian-2-yl)aniline
PubChem CID105447669
Molecular FormulaC11H15NS
Molecular Weight193.32 g/mol
Exact Mass193.09
IUPAC Name3-(thian-2-yl)aniline
SMILESNc1cccc(C2CCCCS2)c1
InChIInChI=1S/C11H15NS/c12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h3-5,8,11H,1-2,6-7,12H2
InChIKeyFDSZYFUDBPUWKA-UHFFFAOYSA-N
XLogP3.23
TPSA26.02 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 ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(thian-2-yl)phenyl]ethanone
CID 105476785
3-cycloheptylaniline
CID 22019641
3-[(1S,2S)-2-aminocyclohexyl]aniline
CID 131176039
3-[(1R,2S)-2-aminocyclohexyl]aniline
CID 130754424
2,6-dimethyl-4-(thian-2-yl)phenol
CID 151060396
3-(2-methylcyclopentyl)aniline
CID 165463165
3-[(3S)-pyrrolidin-3-yl]aniline
CID 86324837
3-(1,3-dioxan-2-yl)aniline
CID 601607
3-amino-N-(thian-2-ylmethyl)benzamide
CID 80594846
3-cycloheptylsulfanylaniline
CID 82929136
3-(4,4-difluorocyclohexyl)aniline
CID 115027304
benzene-1,3-diamine
CID 7935

Frequently Asked Questions

What is the IUPAC name of 3-(thian-2-yl)aniline?
The IUPAC name of 3-(thian-2-yl)aniline (CID 105447669) is 3-(thian-2-yl)aniline.
What is the SMILES notation for 3-(thian-2-yl)aniline?
The canonical SMILES for 3-(thian-2-yl)aniline is Nc1cccc(C2CCCCS2)c1.
What is the InChIKey of 3-(thian-2-yl)aniline?
The InChIKey is FDSZYFUDBPUWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h3-5,8,11H,1-2,6-7,12H2.
What are the key properties of 3-(thian-2-yl)aniline?
3-(thian-2-yl)aniline has a molecular weight of 193.32 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-2-yl)aniline is sourced from PubChem (CID 105447669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).