hydroxy-[4-methyl-3-(3-phenylpropyl)phenyl]-oxo-sulfanylidene-λ6-sulfane

C16H18O2S2 — CID 21222479

IUPAChydroxy-[4-methyl-3-(3-phenylpropyl)phenyl]-oxo-sulfanylidene-λ6-sulfane
SMILESCc1ccc(S(=O)(O)=S)cc1CCCc1ccccc1
InChIInChI=1S/C16H18O2S2/c1-13-10-11-16(20(17,18)19)12-15(13)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,17,18,19)
InChIKeyCTFFWLUZEFXBNS-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.75
Rot. Bonds5

About hydroxy-[4-methyl-3-(3-phenylpropyl)phenyl]-oxo-sulfanylidene-λ6-sulfane

hydroxy-[4-methyl-3-(3-phenylpropyl)phenyl]-oxo-sulfanylidene-λ6-sulfane (PubChem CID 21222479) has the molecular formula C16H18O2S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is hydroxy-[4-methyl-3-(3-phenylpropyl)phenyl]-oxo-sulfanylidene-λ6-sulfane.

Molecular Properties

Compound Namehydroxy-[4-methyl-3-(3-phenylpropyl)phenyl]-oxo-sulfanylidene-λ6-sulfane
PubChem CID21222479
Molecular FormulaC16H18O2S2
Molecular Weight306.45 g/mol
Exact Mass306.07
IUPAC Namehydroxy-[4-methyl-3-(3-phenylpropyl)phenyl]-oxo-sulfanylidene-λ6-sulfane
SMILESCc1ccc(S(=O)(O)=S)cc1CCCc1ccccc1
InChIInChI=1S/C16H18O2S2/c1-13-10-11-16(20(17,18)19)12-15(13)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,17,18,19)
InChIKeyCTFFWLUZEFXBNS-UHFFFAOYSA-N
XLogP3.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

hydroxy-[4-methyl-3-(2-phenoxyethyl)phenyl]-oxo-sulfanylidene-lambda6-sulfane
CID 19596119
[4-methyl-3-(2-phenylethyl)phenyl]-oxido-oxo-sulfanylidene-λ6-sulfane
CID 19596037
4-(benzenesulfonyl)-1-methyl-2-propylbenzene
CID 143209762
1,2-dimethyl-4-(6-phenylhexyl)benzene
CID 123294821
10-phenyldecane-1-sulfonic acid
CID 58984189
methanesulfonic acid;4-phenylbutan-1-ol
CID 71375764
3-[4-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methylbenzenesulfonic acid
CID 87673111
1-[4-methyl-3-(2-phenylmethoxyethyl)phenyl]sulfonylpyrrolidin-2-one
CID 146242705
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
CID 8758149
4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid
CID 87154776
2-(2-methylphenyl)-N-[4-(2-phenylethylsulfamoyl)phenyl]acetamide
CID 17145873
2-[2-(3-phenylpropyl)phenyl]acetic acid
CID 23284627

Frequently Asked Questions

What is the IUPAC name of hydroxy-[4-methyl-3-(3-phenylpropyl)phenyl]-oxo-sulfanylidene-λ6-sulfane?
The IUPAC name of hydroxy-[4-methyl-3-(3-phenylpropyl)phenyl]-oxo-sulfanylidene-λ6-sulfane (CID 21222479) is hydroxy-[4-methyl-3-(3-phenylpropyl)phenyl]-oxo-sulfanylidene-λ6-sulfane.
What is the SMILES notation for hydroxy-[4-methyl-3-(3-phenylpropyl)phenyl]-oxo-sulfanylidene-λ6-sulfane?
The canonical SMILES for hydroxy-[4-methyl-3-(3-phenylpropyl)phenyl]-oxo-sulfanylidene-λ6-sulfane is Cc1ccc(S(=O)(O)=S)cc1CCCc1ccccc1.
What is the InChIKey of hydroxy-[4-methyl-3-(3-phenylpropyl)phenyl]-oxo-sulfanylidene-λ6-sulfane?
The InChIKey is CTFFWLUZEFXBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S2/c1-13-10-11-16(20(17,18)19)12-15(13)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,17,18,19).
What are the key properties of hydroxy-[4-methyl-3-(3-phenylpropyl)phenyl]-oxo-sulfanylidene-λ6-sulfane?
hydroxy-[4-methyl-3-(3-phenylpropyl)phenyl]-oxo-sulfanylidene-λ6-sulfane has a molecular weight of 306.45 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[4-methyl-3-(3-phenylpropyl)phenyl]-oxo-sulfanylidene-λ6-sulfane is sourced from PubChem (CID 21222479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).