(4-amino-2-methylphenyl)methanethiol

C8H11NS — CID 117219903

IUPAC(4-amino-2-methylphenyl)methanethiol
SMILESCc1cc(N)ccc1CS
InChIInChI=1S/C8H11NS/c1-6-4-8(9)3-2-7(6)5-10/h2-4,10H,5,9H2,1H3
InChIKeySCORXISVGQQBKL-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.01
Rot. Bonds1

About (4-amino-2-methylphenyl)methanethiol

(4-amino-2-methylphenyl)methanethiol (PubChem CID 117219903) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is (4-amino-2-methylphenyl)methanethiol.

Molecular Properties

Compound Name(4-amino-2-methylphenyl)methanethiol
PubChem CID117219903
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name(4-amino-2-methylphenyl)methanethiol
SMILESCc1cc(N)ccc1CS
InChIInChI=1S/C8H11NS/c1-6-4-8(9)3-2-7(6)5-10/h2-4,10H,5,9H2,1H3
InChIKeySCORXISVGQQBKL-UHFFFAOYSA-N
XLogP2.01
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(methylaminomethyl)aniline
CID 45078678
[4-(aminomethyl)-2-methylphenyl]methanethiol
CID 145486508
3-methyl-4-(2-methylpropyl)aniline
CID 63889098
4-benzyl-3-methylaniline
CID 12846586
4-(3-aminobutyl)-3-methylaniline
CID 130001530
3-methyl-4-octylaniline
CID 139523093
3-methyl-4-(propan-2-yloxymethyl)aniline
CID 117219815
4-[[4-[17-[4-[(4-amino-2-methylphenyl)methyl]phenyl]heptadecyl]phenyl]methyl]-3-methylaniline
CID 18976897
2-methylbenzene-1,4-diamine;sulfane
CID 174900310
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-methylphenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]aniline
CID 22920657
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline
CID 18976911
methyl 3-(4-amino-2-methylphenyl)propanoate
CID 54187007

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-methylphenyl)methanethiol?
The IUPAC name of (4-amino-2-methylphenyl)methanethiol (CID 117219903) is (4-amino-2-methylphenyl)methanethiol.
What is the SMILES notation for (4-amino-2-methylphenyl)methanethiol?
The canonical SMILES for (4-amino-2-methylphenyl)methanethiol is Cc1cc(N)ccc1CS.
What is the InChIKey of (4-amino-2-methylphenyl)methanethiol?
The InChIKey is SCORXISVGQQBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-6-4-8(9)3-2-7(6)5-10/h2-4,10H,5,9H2,1H3.
What are the key properties of (4-amino-2-methylphenyl)methanethiol?
(4-amino-2-methylphenyl)methanethiol has a molecular weight of 153.25 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methylphenyl)methanethiol is sourced from PubChem (CID 117219903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).