5-chloro-2-(propan-2-ylsulfanylmethyl)aniline

C10H14ClNS — CID 62100769

IUPAC5-chloro-2-(propan-2-ylsulfanylmethyl)aniline
SMILESCC(C)SCc1ccc(Cl)cc1N
InChIInChI=1S/C10H14ClNS/c1-7(2)13-6-8-3-4-9(11)5-10(8)12/h3-5,7H,6,12H2,1-2H3
InChIKeyNAPXVXSCEXBWLG-UHFFFAOYSA-N
MW215.75 g/mol
LogP3.56
Rot. Bonds3

About 5-chloro-2-(propan-2-ylsulfanylmethyl)aniline

5-chloro-2-(propan-2-ylsulfanylmethyl)aniline (PubChem CID 62100769) has the molecular formula C10H14ClNS and a molecular weight of 215.75 g/mol. Its IUPAC name is 5-chloro-2-(propan-2-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name5-chloro-2-(propan-2-ylsulfanylmethyl)aniline
PubChem CID62100769
Molecular FormulaC10H14ClNS
Molecular Weight215.75 g/mol
Exact Mass215.05
IUPAC Name5-chloro-2-(propan-2-ylsulfanylmethyl)aniline
SMILESCC(C)SCc1ccc(Cl)cc1N
InChIInChI=1S/C10H14ClNS/c1-7(2)13-6-8-3-4-9(11)5-10(8)12/h3-5,7H,6,12H2,1-2H3
InChIKeyNAPXVXSCEXBWLG-UHFFFAOYSA-N
XLogP3.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.75
LogP ≤ 53.56
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 5-chloro-2-(propan-2-ylsulfanylmethyl)aniline?
The IUPAC name of 5-chloro-2-(propan-2-ylsulfanylmethyl)aniline (CID 62100769) is 5-chloro-2-(propan-2-ylsulfanylmethyl)aniline.
What is the SMILES notation for 5-chloro-2-(propan-2-ylsulfanylmethyl)aniline?
The canonical SMILES for 5-chloro-2-(propan-2-ylsulfanylmethyl)aniline is CC(C)SCc1ccc(Cl)cc1N.
What is the InChIKey of 5-chloro-2-(propan-2-ylsulfanylmethyl)aniline?
The InChIKey is NAPXVXSCEXBWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNS/c1-7(2)13-6-8-3-4-9(11)5-10(8)12/h3-5,7H,6,12H2,1-2H3.
What are the key properties of 5-chloro-2-(propan-2-ylsulfanylmethyl)aniline?
5-chloro-2-(propan-2-ylsulfanylmethyl)aniline has a molecular weight of 215.75 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(propan-2-ylsulfanylmethyl)aniline is sourced from PubChem (CID 62100769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).