3-(4-propan-2-ylsulfanylphenyl)oxetane-3-thiol

C12H16OS2 — CID 116872904

IUPAC3-(4-propan-2-ylsulfanylphenyl)oxetane-3-thiol
SMILESCC(C)Sc1ccc(C2(S)COC2)cc1
InChIInChI=1S/C12H16OS2/c1-9(2)15-11-5-3-10(4-6-11)12(14)7-13-8-12/h3-6,9,14H,7-8H2,1-2H3
InChIKeyJCGRFNRZPNMWAP-UHFFFAOYSA-N
MW240.39 g/mol
LogP3.34
Rot. Bonds3

About 3-(4-propan-2-ylsulfanylphenyl)oxetane-3-thiol

3-(4-propan-2-ylsulfanylphenyl)oxetane-3-thiol (PubChem CID 116872904) has the molecular formula C12H16OS2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 3-(4-propan-2-ylsulfanylphenyl)oxetane-3-thiol.

Molecular Properties

Compound Name3-(4-propan-2-ylsulfanylphenyl)oxetane-3-thiol
PubChem CID116872904
Molecular FormulaC12H16OS2
Molecular Weight240.39 g/mol
Exact Mass240.06
IUPAC Name3-(4-propan-2-ylsulfanylphenyl)oxetane-3-thiol
SMILESCC(C)Sc1ccc(C2(S)COC2)cc1
InChIInChI=1S/C12H16OS2/c1-9(2)15-11-5-3-10(4-6-11)12(14)7-13-8-12/h3-6,9,14H,7-8H2,1-2H3
InChIKeyJCGRFNRZPNMWAP-UHFFFAOYSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-propan-2-ylsulfanylphenyl)oxetane-3-carbonitrile
CID 116873187
[2,2-dimethyl-1-(4-propan-2-ylsulfanylphenyl)cyclopropyl]methanol
CID 116842695
3-(4-fluoro-3-methylphenyl)oxetane-3-thiol
CID 116872842
1-(4-propan-2-ylsulfanylphenyl)ethylhydrazine
CID 82470792
2-(4-propan-2-ylsulfanylphenyl)aziridine
CID 82469044
(1S)-1-(4-propan-2-ylsulfanylphenyl)ethanol
CID 78951591
1-[cyclopropyl(difluoro)methyl]-4-propan-2-ylsulfanylbenzene
CID 116841718
2-methyl-3-(4-propan-2-ylsulfanylphenyl)oxirane
CID 116863490
bis(4-propan-2-ylsulfanylphenyl)methanone
CID 134098559
N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)methanediamine
CID 115225597
N-methyl-N-propan-2-yl-4-propan-2-ylsulfanylaniline
CID 117043923
2-(4-propan-2-ylsulfanylphenyl)propan-2-ol
CID 84677942

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylsulfanylphenyl)oxetane-3-thiol?
The IUPAC name of 3-(4-propan-2-ylsulfanylphenyl)oxetane-3-thiol (CID 116872904) is 3-(4-propan-2-ylsulfanylphenyl)oxetane-3-thiol.
What is the SMILES notation for 3-(4-propan-2-ylsulfanylphenyl)oxetane-3-thiol?
The canonical SMILES for 3-(4-propan-2-ylsulfanylphenyl)oxetane-3-thiol is CC(C)Sc1ccc(C2(S)COC2)cc1.
What is the InChIKey of 3-(4-propan-2-ylsulfanylphenyl)oxetane-3-thiol?
The InChIKey is JCGRFNRZPNMWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS2/c1-9(2)15-11-5-3-10(4-6-11)12(14)7-13-8-12/h3-6,9,14H,7-8H2,1-2H3.
What are the key properties of 3-(4-propan-2-ylsulfanylphenyl)oxetane-3-thiol?
3-(4-propan-2-ylsulfanylphenyl)oxetane-3-thiol has a molecular weight of 240.39 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylsulfanylphenyl)oxetane-3-thiol is sourced from PubChem (CID 116872904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).