[2-(4-methylsulfanylphenyl)ethylamino]methanethiol

C10H15NS2 — CID 115228282

IUPAC[2-(4-methylsulfanylphenyl)ethylamino]methanethiol
SMILESCSc1ccc(CCNCS)cc1
InChIInChI=1S/C10H15NS2/c1-13-10-4-2-9(3-5-10)6-7-11-8-12/h2-5,11-12H,6-8H2,1H3
InChIKeyPPZIXASQAXGFRM-UHFFFAOYSA-N
MW213.37 g/mol
LogP2.43
Rot. Bonds5

About [2-(4-methylsulfanylphenyl)ethylamino]methanethiol

[2-(4-methylsulfanylphenyl)ethylamino]methanethiol (PubChem CID 115228282) has the molecular formula C10H15NS2 and a molecular weight of 213.37 g/mol. Its IUPAC name is [2-(4-methylsulfanylphenyl)ethylamino]methanethiol.

Molecular Properties

Compound Name[2-(4-methylsulfanylphenyl)ethylamino]methanethiol
PubChem CID115228282
Molecular FormulaC10H15NS2
Molecular Weight213.37 g/mol
Exact Mass213.06
IUPAC Name[2-(4-methylsulfanylphenyl)ethylamino]methanethiol
SMILESCSc1ccc(CCNCS)cc1
InChIInChI=1S/C10H15NS2/c1-13-10-4-2-9(3-5-10)6-7-11-8-12/h2-5,11-12H,6-8H2,1H3
InChIKeyPPZIXASQAXGFRM-UHFFFAOYSA-N
XLogP2.43
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 64866405
N-ethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine
CID 115206026
N-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine
CID 115202135
N-benzyl-2-(4-methylsulfanylphenyl)ethanamine
CID 102197359
2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol
CID 98015373
[2-[4-(2-methylpropyl)phenyl]ethylamino]methanethiol
CID 115228211
2,2-dimethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine
CID 115205015
(4-methylsulfanylphenyl)methanethiol
CID 14625012
5-[2-(4-methylsulfanylphenyl)ethylamino]pentan-2-one
CID 115236700
3-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]cyclobutan-1-amine
CID 115214297
N-[[1-(methylaminomethyl)cyclopropyl]methyl]-2-(4-methylsulfanylphenyl)ethanamine
CID 115244887
1-methylsulfanyl-4-[2-(sulfinatoamino)ethyl]benzene
CID 168953020

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylphenyl)ethylamino]methanethiol?
The IUPAC name of [2-(4-methylsulfanylphenyl)ethylamino]methanethiol (CID 115228282) is [2-(4-methylsulfanylphenyl)ethylamino]methanethiol.
What is the SMILES notation for [2-(4-methylsulfanylphenyl)ethylamino]methanethiol?
The canonical SMILES for [2-(4-methylsulfanylphenyl)ethylamino]methanethiol is CSc1ccc(CCNCS)cc1.
What is the InChIKey of [2-(4-methylsulfanylphenyl)ethylamino]methanethiol?
The InChIKey is PPZIXASQAXGFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS2/c1-13-10-4-2-9(3-5-10)6-7-11-8-12/h2-5,11-12H,6-8H2,1H3.
What are the key properties of [2-(4-methylsulfanylphenyl)ethylamino]methanethiol?
[2-(4-methylsulfanylphenyl)ethylamino]methanethiol has a molecular weight of 213.37 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylphenyl)ethylamino]methanethiol is sourced from PubChem (CID 115228282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).