[2-(4-ethylsulfonylphenyl)ethylamino]methanethiol

C11H17NO2S2 — CID 115228285

IUPAC[2-(4-ethylsulfonylphenyl)ethylamino]methanethiol
SMILESCCS(=O)(=O)c1ccc(CCNCS)cc1
InChIInChI=1S/C11H17NO2S2/c1-2-16(13,14)11-5-3-10(4-6-11)7-8-12-9-15/h3-6,12,15H,2,7-9H2,1H3
InChIKeyPPRHDSACPQZYNI-UHFFFAOYSA-N
MW259.40 g/mol
LogP1.50
Rot. Bonds6

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

[2-(4-ethylsulfonylphenyl)ethylamino]methanethiol (PubChem CID 115228285) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is [2-(4-ethylsulfonylphenyl)ethylamino]methanethiol.

Molecular Properties

Compound Name[2-(4-ethylsulfonylphenyl)ethylamino]methanethiol
PubChem CID115228285
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC Name[2-(4-ethylsulfonylphenyl)ethylamino]methanethiol
SMILESCCS(=O)(=O)c1ccc(CCNCS)cc1
InChIInChI=1S/C11H17NO2S2/c1-2-16(13,14)11-5-3-10(4-6-11)7-8-12-9-15/h3-6,12,15H,2,7-9H2,1H3
InChIKeyPPRHDSACPQZYNI-UHFFFAOYSA-N
XLogP1.50
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethylsulfonylphenyl)ethyl]ethanesulfonamide
CID 110790721
[2-[4-(2-methylpropyl)phenyl]ethylamino]methanethiol
CID 115228211
[2-(4-methylsulfanylphenyl)ethylamino]methanethiol
CID 115228282
4-ethylsulfonyl-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 55915922
N-(chloromethyl)-1-(4-ethylsulfonylphenyl)methanamine
CID 115263058
4-(2-chloroethyl)-N-(4-ethylsulfonylphenyl)aniline
CID 65029570
1-(2-ethylperoxyethyl)-4-ethylsulfonylbenzene
CID 87085296
N-[2-[4-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]ethyl]propan-1-amine;hydrochloride
CID 69241138
methyl 4-(4-ethylsulfonylphenyl)butanoate
CID 98033395
N'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine
CID 115195453
1-cyclopentyl-3-[2-(4-ethylsulfonylphenyl)ethyl]urea
CID 110776114
N-[2-(4-ethylsulfonylphenyl)ethyl]-4-methoxybenzamide
CID 110790705

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylsulfonylphenyl)ethylamino]methanethiol?
The IUPAC name of [2-(4-ethylsulfonylphenyl)ethylamino]methanethiol (CID 115228285) is [2-(4-ethylsulfonylphenyl)ethylamino]methanethiol.
What is the SMILES notation for [2-(4-ethylsulfonylphenyl)ethylamino]methanethiol?
The canonical SMILES for [2-(4-ethylsulfonylphenyl)ethylamino]methanethiol is CCS(=O)(=O)c1ccc(CCNCS)cc1.
What is the InChIKey of [2-(4-ethylsulfonylphenyl)ethylamino]methanethiol?
The InChIKey is PPRHDSACPQZYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-2-16(13,14)11-5-3-10(4-6-11)7-8-12-9-15/h3-6,12,15H,2,7-9H2,1H3.
What are the key properties of [2-(4-ethylsulfonylphenyl)ethylamino]methanethiol?
[2-(4-ethylsulfonylphenyl)ethylamino]methanethiol has a molecular weight of 259.40 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylsulfonylphenyl)ethylamino]methanethiol is sourced from PubChem (CID 115228285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).