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

C13H15NOS — CID 116873187

IUPAC3-(4-propan-2-ylsulfanylphenyl)oxetane-3-carbonitrile
SMILESCC(C)Sc1ccc(C2(C#N)COC2)cc1
InChIInChI=1S/C13H15NOS/c1-10(2)16-12-5-3-11(4-6-12)13(7-14)8-15-9-13/h3-6,10H,8-9H2,1-2H3
InChIKeyGCDNNCCHNYVVLT-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.98
Rot. Bonds3

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

3-(4-propan-2-ylsulfanylphenyl)oxetane-3-carbonitrile (PubChem CID 116873187) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-(4-propan-2-ylsulfanylphenyl)oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-(4-propan-2-ylsulfanylphenyl)oxetane-3-carbonitrile
PubChem CID116873187
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name3-(4-propan-2-ylsulfanylphenyl)oxetane-3-carbonitrile
SMILESCC(C)Sc1ccc(C2(C#N)COC2)cc1
InChIInChI=1S/C13H15NOS/c1-10(2)16-12-5-3-11(4-6-12)13(7-14)8-15-9-13/h3-6,10H,8-9H2,1-2H3
InChIKeyGCDNNCCHNYVVLT-UHFFFAOYSA-N
XLogP2.98
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-propan-2-ylsulfanylphenyl)oxetane-3-thiol
CID 116872904
(3R)-3-(4-methylphenyl)oxane-3-carbonitrile
CID 125449794
3-(4-methylphenyl)oxane-3-carbonitrile
CID 131631913
3-(4-methoxyphenyl)oxane-3-carbonitrile
CID 142504213
(3R)-3-(4-fluorophenyl)oxane-3-carbonitrile
CID 125450406
(3R)-3-(4-bromophenyl)oxane-3-carbonitrile
CID 125449886
3-(2,3-dihydro-1H-inden-5-yl)oxetane-3-carbonitrile
CID 116873126
(3S)-3-(4-chlorophenyl)oxolane-3-carbonitrile
CID 97052382
(3S)-3-(4-bromophenyl)oxolane-3-carbonitrile
CID 124544632
3-(4-piperidin-4-ylphenyl)oxetane-3-carbonitrile
CID 116988102
ethane;3-(2-propan-2-ylphenyl)oxetane-3-carbonitrile
CID 177167703
3-(4-pyrrolidin-3-ylphenyl)oxetane-3-carbonitrile
CID 116988496

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylsulfanylphenyl)oxetane-3-carbonitrile?
The IUPAC name of 3-(4-propan-2-ylsulfanylphenyl)oxetane-3-carbonitrile (CID 116873187) is 3-(4-propan-2-ylsulfanylphenyl)oxetane-3-carbonitrile.
What is the SMILES notation for 3-(4-propan-2-ylsulfanylphenyl)oxetane-3-carbonitrile?
The canonical SMILES for 3-(4-propan-2-ylsulfanylphenyl)oxetane-3-carbonitrile is CC(C)Sc1ccc(C2(C#N)COC2)cc1.
What is the InChIKey of 3-(4-propan-2-ylsulfanylphenyl)oxetane-3-carbonitrile?
The InChIKey is GCDNNCCHNYVVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-10(2)16-12-5-3-11(4-6-12)13(7-14)8-15-9-13/h3-6,10H,8-9H2,1-2H3.
What are the key properties of 3-(4-propan-2-ylsulfanylphenyl)oxetane-3-carbonitrile?
3-(4-propan-2-ylsulfanylphenyl)oxetane-3-carbonitrile has a molecular weight of 233.34 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylsulfanylphenyl)oxetane-3-carbonitrile is sourced from PubChem (CID 116873187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).