4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline

C16H17NOS — CID 61287818

IUPAC4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline
SMILESNc1ccc(CS(=O)c2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C16H17NOS/c17-15-7-4-12(5-8-15)11-19(18)16-9-6-13-2-1-3-14(13)10-16/h4-10H,1-3,11,17H2
InChIKeyXOSQZRADWOVPRH-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.07
Rot. Bonds3

About 4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline

4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline (PubChem CID 61287818) has the molecular formula C16H17NOS and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline
PubChem CID61287818
Molecular FormulaC16H17NOS
Molecular Weight271.39 g/mol
Exact Mass271.10
IUPAC Name4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline
SMILESNc1ccc(CS(=O)c2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C16H17NOS/c17-15-7-4-12(5-8-15)11-19(18)16-9-6-13-2-1-3-14(13)10-16/h4-10H,1-3,11,17H2
InChIKeyXOSQZRADWOVPRH-UHFFFAOYSA-N
XLogP3.07
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline
CID 115558623
4-[(4-bromophenyl)methylsulfinyl]aniline
CID 61368304
3-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethoxy]aniline
CID 61288016
1-(2,3-dihydro-1H-inden-5-ylsulfinyl)-3,3-dimethylbutan-2-amine
CID 64652817
2,3-dihydro-1H-indene-5-sulfinic acid
CID 22503835
4-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 61368872
2-(2,3-dihydro-1H-inden-5-yl)ethanamine
CID 61070182
5-(2,3-dihydro-1H-inden-5-ylsulfinyl)pentanenitrile
CID 63793177
2-(2,3-dihydro-1H-inden-5-ylsulfinyl)-N-methyl-1-phenylethanamine
CID 64651990
2-(2,3-dihydro-1H-inden-5-yl)ethanamine;hydrochloride
CID 135381745
3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-1-phenylpropan-1-one
CID 116694915
2-(2,3-dihydro-1H-inden-5-ylsulfinyl)-1-(4-methylphenyl)ethanone
CID 64639088

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline?
The IUPAC name of 4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline (CID 61287818) is 4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline is Nc1ccc(CS(=O)c2ccc3c(c2)CCC3)cc1.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline?
The InChIKey is XOSQZRADWOVPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c17-15-7-4-12(5-8-15)11-19(18)16-9-6-13-2-1-3-14(13)10-16/h4-10H,1-3,11,17H2.
What are the key properties of 4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline?
4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline has a molecular weight of 271.39 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline is sourced from PubChem (CID 61287818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).