[(4-propan-2-ylsulfonylphenyl)methylamino]methanethiol

C11H17NO2S2 — CID 115227962

IUPAC[(4-propan-2-ylsulfonylphenyl)methylamino]methanethiol
SMILESCC(C)S(=O)(=O)c1ccc(CNCS)cc1
InChIInChI=1S/C11H17NO2S2/c1-9(2)16(13,14)11-5-3-10(4-6-11)7-12-8-15/h3-6,9,12,15H,7-8H2,1-2H3
InChIKeyUZPROWFEUPZDOL-UHFFFAOYSA-N
MW259.40 g/mol
LogP1.85
Rot. Bonds5

About [(4-propan-2-ylsulfonylphenyl)methylamino]methanethiol

[(4-propan-2-ylsulfonylphenyl)methylamino]methanethiol (PubChem CID 115227962) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is [(4-propan-2-ylsulfonylphenyl)methylamino]methanethiol.

Molecular Properties

Compound Name[(4-propan-2-ylsulfonylphenyl)methylamino]methanethiol
PubChem CID115227962
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC Name[(4-propan-2-ylsulfonylphenyl)methylamino]methanethiol
SMILESCC(C)S(=O)(=O)c1ccc(CNCS)cc1
InChIInChI=1S/C11H17NO2S2/c1-9(2)16(13,14)11-5-3-10(4-6-11)7-12-8-15/h3-6,9,12,15H,7-8H2,1-2H3
InChIKeyUZPROWFEUPZDOL-UHFFFAOYSA-N
XLogP1.85
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 51.85
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-(4-propan-2-ylsulfonylphenyl)ethylamino]methanol
CID 115229349
2-(4-propan-2-ylsulfonylphenyl)ethanol
CID 69406011
2-(4-propan-2-ylsulfonylphenyl)acetonitrile
CID 82473214
N-[2-(4-propan-2-ylsulfonylphenyl)ethyl]methanesulfonamide
CID 110790782
2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-4-ylmethyl)acetamide
CID 110771435
2-(4-propan-2-ylsulfonylanilino)acetaldehyde
CID 115222671
N-methyl-N-propan-2-yl-4-[[(4-propan-2-ylsulfonylbenzoyl)amino]methyl]benzamide
CID 55760436
N-methyl-N-propan-2-yl-4-(propylaminomethyl)benzenesulfonamide
CID 54921908
1-[2-(dimethylsulfamoylamino)ethyl]-4-propan-2-ylsulfonylbenzene
CID 110790785
N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4-propan-2-ylsulfonylbenzamide
CID 55798141
N-[[4-(2-methylpropylsulfonyl)phenyl]methyl]ethanamine
CID 82550554
1-pent-3-ynyl-4-propan-2-ylsulfonylbenzene
CID 83927091

Frequently Asked Questions

What is the IUPAC name of [(4-propan-2-ylsulfonylphenyl)methylamino]methanethiol?
The IUPAC name of [(4-propan-2-ylsulfonylphenyl)methylamino]methanethiol (CID 115227962) is [(4-propan-2-ylsulfonylphenyl)methylamino]methanethiol.
What is the SMILES notation for [(4-propan-2-ylsulfonylphenyl)methylamino]methanethiol?
The canonical SMILES for [(4-propan-2-ylsulfonylphenyl)methylamino]methanethiol is CC(C)S(=O)(=O)c1ccc(CNCS)cc1.
What is the InChIKey of [(4-propan-2-ylsulfonylphenyl)methylamino]methanethiol?
The InChIKey is UZPROWFEUPZDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-9(2)16(13,14)11-5-3-10(4-6-11)7-12-8-15/h3-6,9,12,15H,7-8H2,1-2H3.
What are the key properties of [(4-propan-2-ylsulfonylphenyl)methylamino]methanethiol?
[(4-propan-2-ylsulfonylphenyl)methylamino]methanethiol has a molecular weight of 259.40 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-propan-2-ylsulfonylphenyl)methylamino]methanethiol is sourced from PubChem (CID 115227962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).