4-[(4-hydroxyphenyl)methyl]-5-methyldithiol-3-one

C11H10O2S2 — CID 10130955

IUPAC4-[(4-hydroxyphenyl)methyl]-5-methyldithiol-3-one
SMILESCc1ssc(=O)c1Cc1ccc(O)cc1
InChIInChI=1S/C11H10O2S2/c1-7-10(11(13)15-14-7)6-8-2-4-9(12)5-3-8/h2-5,12H,6H2,1H3
InChIKeyWVZBBDBCXVESJL-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.77
Rot. Bonds2

About 4-[(4-hydroxyphenyl)methyl]-5-methyldithiol-3-one

4-[(4-hydroxyphenyl)methyl]-5-methyldithiol-3-one (PubChem CID 10130955) has the molecular formula C11H10O2S2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-[(4-hydroxyphenyl)methyl]-5-methyldithiol-3-one.

Molecular Properties

Compound Name4-[(4-hydroxyphenyl)methyl]-5-methyldithiol-3-one
PubChem CID10130955
Molecular FormulaC11H10O2S2
Molecular Weight238.33 g/mol
Exact Mass238.01
IUPAC Name4-[(4-hydroxyphenyl)methyl]-5-methyldithiol-3-one
SMILESCc1ssc(=O)c1Cc1ccc(O)cc1
InChIInChI=1S/C11H10O2S2/c1-7-10(11(13)15-14-7)6-8-2-4-9(12)5-3-8/h2-5,12H,6H2,1H3
InChIKeyWVZBBDBCXVESJL-UHFFFAOYSA-N
XLogP2.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 127
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CID 21648
4'-Hydroxypropiophenone
CID 6271
4-Hydroxychalcone
CID 5282361
Benzenepropanoic acid, 4-hydroxy-, methyl ester
CID 79706
2,5-Dihydroxy-3,6-bis(4-hydroxyphenyl)-2,5-cyclohexadiene-1,4-dione
CID 99148
4-Hydroxyphenylacetaldehyde
CID 440113
2-(4-Hydroxyphenyl)propionic acid
CID 102526
1-(4-Hydroxyphenyl)-1-nonanone
CID 167093
1,7-Bis(4-Hydroxyphenyl)Heptan-3-One
CID 14608480

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyphenyl)methyl]-5-methyldithiol-3-one?
The IUPAC name of 4-[(4-hydroxyphenyl)methyl]-5-methyldithiol-3-one (CID 10130955) is 4-[(4-hydroxyphenyl)methyl]-5-methyldithiol-3-one.
What is the SMILES notation for 4-[(4-hydroxyphenyl)methyl]-5-methyldithiol-3-one?
The canonical SMILES for 4-[(4-hydroxyphenyl)methyl]-5-methyldithiol-3-one is Cc1ssc(=O)c1Cc1ccc(O)cc1.
What is the InChIKey of 4-[(4-hydroxyphenyl)methyl]-5-methyldithiol-3-one?
The InChIKey is WVZBBDBCXVESJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S2/c1-7-10(11(13)15-14-7)6-8-2-4-9(12)5-3-8/h2-5,12H,6H2,1H3.
What are the key properties of 4-[(4-hydroxyphenyl)methyl]-5-methyldithiol-3-one?
4-[(4-hydroxyphenyl)methyl]-5-methyldithiol-3-one has a molecular weight of 238.33 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyphenyl)methyl]-5-methyldithiol-3-one is sourced from PubChem (CID 10130955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).