4-(propan-2-ylsulfinylmethyl)aniline

C10H15NOS — CID 61289451

IUPAC4-(propan-2-ylsulfinylmethyl)aniline
SMILESCC(C)S(=O)Cc1ccc(N)cc1
InChIInChI=1S/C10H15NOS/c1-8(2)13(12)7-9-3-5-10(11)6-4-9/h3-6,8H,7,11H2,1-2H3
InChIKeyQZMYGWMKWTZCMJ-UHFFFAOYSA-N
MW197.30 g/mol
LogP1.93
Rot. Bonds3

About 4-(propan-2-ylsulfinylmethyl)aniline

4-(propan-2-ylsulfinylmethyl)aniline (PubChem CID 61289451) has the molecular formula C10H15NOS and a molecular weight of 197.30 g/mol. Its IUPAC name is 4-(propan-2-ylsulfinylmethyl)aniline.

Molecular Properties

Compound Name4-(propan-2-ylsulfinylmethyl)aniline
PubChem CID61289451
Molecular FormulaC10H15NOS
Molecular Weight197.30 g/mol
Exact Mass197.09
IUPAC Name4-(propan-2-ylsulfinylmethyl)aniline
SMILESCC(C)S(=O)Cc1ccc(N)cc1
InChIInChI=1S/C10H15NOS/c1-8(2)13(12)7-9-3-5-10(11)6-4-9/h3-6,8H,7,11H2,1-2H3
InChIKeyQZMYGWMKWTZCMJ-UHFFFAOYSA-N
XLogP1.93
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 51.93
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

4-(3-methylbutan-2-ylsulfinylmethyl)aniline
CID 107753664
3-bromo-5-(propan-2-ylsulfinylmethyl)aniline
CID 103351412
4-(tert-butylsulfinylmethyl)aniline
CID 61303830
3-[(4-ethylphenyl)methylsulfinyl]butan-1-amine
CID 81194675
3-[(4-bromophenyl)methylsulfinyl]butan-1-amine
CID 81193519
2-fluoro-4-(propan-2-ylsulfinylmethyl)benzoic acid
CID 106700633
3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]butan-1-amine
CID 81194337
N-(4-aminophenyl)-N-methyl-2-propan-2-ylsulfinylacetamide
CID 61289454
3-bromo-2-(propan-2-ylsulfinylmethyl)aniline
CID 61289455
4-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 61368872
4-[(4-bromophenyl)methylsulfinyl]aniline
CID 61368304
1-(butan-2-ylsulfinylmethyl)-4-(chloromethyl)benzene
CID 10752858

Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylsulfinylmethyl)aniline?
The IUPAC name of 4-(propan-2-ylsulfinylmethyl)aniline (CID 61289451) is 4-(propan-2-ylsulfinylmethyl)aniline.
What is the SMILES notation for 4-(propan-2-ylsulfinylmethyl)aniline?
The canonical SMILES for 4-(propan-2-ylsulfinylmethyl)aniline is CC(C)S(=O)Cc1ccc(N)cc1.
What is the InChIKey of 4-(propan-2-ylsulfinylmethyl)aniline?
The InChIKey is QZMYGWMKWTZCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NOS/c1-8(2)13(12)7-9-3-5-10(11)6-4-9/h3-6,8H,7,11H2,1-2H3.
What are the key properties of 4-(propan-2-ylsulfinylmethyl)aniline?
4-(propan-2-ylsulfinylmethyl)aniline has a molecular weight of 197.30 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylsulfinylmethyl)aniline is sourced from PubChem (CID 61289451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).