amino-(4-ethylsulfonylphenyl)methanethiol

C9H13NO2S2 — CID 116939510

IUPACamino-(4-ethylsulfonylphenyl)methanethiol
SMILESCCS(=O)(=O)c1ccc(C(N)S)cc1
InChIInChI=1S/C9H13NO2S2/c1-2-14(11,12)8-5-3-7(4-6-8)9(10)13/h3-6,9,13H,2,10H2,1H3
InChIKeyQDMXKMNHCABFIL-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.37
Rot. Bonds3

About amino-(4-ethylsulfonylphenyl)methanethiol

amino-(4-ethylsulfonylphenyl)methanethiol (PubChem CID 116939510) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is amino-(4-ethylsulfonylphenyl)methanethiol.

Molecular Properties

Compound Nameamino-(4-ethylsulfonylphenyl)methanethiol
PubChem CID116939510
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Nameamino-(4-ethylsulfonylphenyl)methanethiol
SMILESCCS(=O)(=O)c1ccc(C(N)S)cc1
InChIInChI=1S/C9H13NO2S2/c1-2-14(11,12)8-5-3-7(4-6-8)9(10)13/h3-6,9,13H,2,10H2,1H3
InChIKeyQDMXKMNHCABFIL-UHFFFAOYSA-N
XLogP1.37
TPSA60.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(4-ethylsulfonylphenyl)ethanethiol
CID 116868654
amino-(4-ethylsulfonylphenyl)methanol
CID 116939662
(1R,2R)-1-amino-1-(4-ethylsulfonylphenyl)propan-2-ol
CID 121290550
cyclopropyl-(4-ethylsulfonylphenyl)methanamine
CID 71015786
[(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethyl] carbamate;hydrochloride
CID 166644392
3-amino-3-(4-ethylsulfonylphenyl)propan-1-ol;hydrochloride
CID 166644481
2-(4-ethylsulfonylphenyl)-2-fluoroethanol
CID 105425917
1-[(R)-bromo(phenyl)methyl]-4-ethylsulfonylbenzene
CID 93484609
3-carbamoyloxy-2-(4-ethylsulfonylphenyl)propanoic acid
CID 156774002
2-(4-ethylsulfonylphenyl)-1-phenylethanamine
CID 63197025
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
1-(4-propylsulfonylphenyl)butan-1-amine
CID 82550637

Frequently Asked Questions

What is the IUPAC name of amino-(4-ethylsulfonylphenyl)methanethiol?
The IUPAC name of amino-(4-ethylsulfonylphenyl)methanethiol (CID 116939510) is amino-(4-ethylsulfonylphenyl)methanethiol.
What is the SMILES notation for amino-(4-ethylsulfonylphenyl)methanethiol?
The canonical SMILES for amino-(4-ethylsulfonylphenyl)methanethiol is CCS(=O)(=O)c1ccc(C(N)S)cc1.
What is the InChIKey of amino-(4-ethylsulfonylphenyl)methanethiol?
The InChIKey is QDMXKMNHCABFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S2/c1-2-14(11,12)8-5-3-7(4-6-8)9(10)13/h3-6,9,13H,2,10H2,1H3.
What are the key properties of amino-(4-ethylsulfonylphenyl)methanethiol?
amino-(4-ethylsulfonylphenyl)methanethiol has a molecular weight of 231.34 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino-(4-ethylsulfonylphenyl)methanethiol is sourced from PubChem (CID 116939510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).