(2,4-dihydroxyphenyl)-(2,4-dihydroxy-5-propan-2-ylbenzenecarbothioyl)sulfinylmethanethione

C17H16O5S3 — CID 136503436

IUPAC(2,4-dihydroxyphenyl)-(2,4-dihydroxy-5-propan-2-ylbenzenecarbothioyl)sulfinylmethanethione
SMILESCC(C)c1cc(C(=S)S(=O)C(=S)c2ccc(O)cc2O)c(O)cc1O
InChIInChI=1S/C17H16O5S3/c1-8(2)11-6-12(15(21)7-14(11)20)17(24)25(22)16(23)10-4-3-9(18)5-13(10)19/h3-8,18-21H,1-2H3
InChIKeyNPBIMXGEIHAJCX-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.43
Rot. Bonds3

About (2,4-dihydroxyphenyl)-(2,4-dihydroxy-5-propan-2-ylbenzenecarbothioyl)sulfinylmethanethione

(2,4-dihydroxyphenyl)-(2,4-dihydroxy-5-propan-2-ylbenzenecarbothioyl)sulfinylmethanethione (PubChem CID 136503436) has the molecular formula C17H16O5S3 and a molecular weight of 396.51 g/mol. Its IUPAC name is (2,4-dihydroxyphenyl)-(2,4-dihydroxy-5-propan-2-ylbenzenecarbothioyl)sulfinylmethanethione.

Molecular Properties

Compound Name(2,4-dihydroxyphenyl)-(2,4-dihydroxy-5-propan-2-ylbenzenecarbothioyl)sulfinylmethanethione
PubChem CID136503436
Molecular FormulaC17H16O5S3
Molecular Weight396.51 g/mol
Exact Mass396.02
IUPAC Name(2,4-dihydroxyphenyl)-(2,4-dihydroxy-5-propan-2-ylbenzenecarbothioyl)sulfinylmethanethione
SMILESCC(C)c1cc(C(=S)S(=O)C(=S)c2ccc(O)cc2O)c(O)cc1O
InChIInChI=1S/C17H16O5S3/c1-8(2)11-6-12(15(21)7-14(11)20)17(24)25(22)16(23)10-4-3-9(18)5-13(10)19/h3-8,18-21H,1-2H3
InChIKeyNPBIMXGEIHAJCX-UHFFFAOYSA-N
XLogP3.43
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethanone;4-pentan-2-ylbenzene-1,3-diol
CID 143777978
ethane;2-propan-2-ylbenzene-1,4-diol
CID 142526046
1,2-bis(4-hydroxy-2-propan-2-ylphenyl)ethane-1,2-dione
CID 21279175
4-[(E)-but-2-en-2-yl]-6-propan-2-ylbenzene-1,3-diol
CID 143589079
4-(C,N-dimethylcarbonimidoyl)-6-propan-2-ylbenzene-1,3-diol;ethane
CID 143589151
2,5-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 586439
2-[4-(2,4-dihydroxybenzoyl)piperazin-1-yl]propanenitrile
CID 107722008
1-(2,4-dihydroxyphenyl)-2-(2-propan-2-ylphenoxy)ethanone
CID 724519
(2S)-1-(2,4-dihydroxyphenyl)-2-methylbutan-1-one
CID 14716302
2,4-dihydroxybenzoic acid
CID 1491
(2,4-dihydroxyphenyl)-(4-ethoxy-2-hydroxyphenyl)methanone
CID 23069395
(4-tert-butyl-2-hydroxyphenyl)-(2,4-dihydroxyphenyl)methanone
CID 69457104

Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxyphenyl)-(2,4-dihydroxy-5-propan-2-ylbenzenecarbothioyl)sulfinylmethanethione?
The IUPAC name of (2,4-dihydroxyphenyl)-(2,4-dihydroxy-5-propan-2-ylbenzenecarbothioyl)sulfinylmethanethione (CID 136503436) is (2,4-dihydroxyphenyl)-(2,4-dihydroxy-5-propan-2-ylbenzenecarbothioyl)sulfinylmethanethione.
What is the SMILES notation for (2,4-dihydroxyphenyl)-(2,4-dihydroxy-5-propan-2-ylbenzenecarbothioyl)sulfinylmethanethione?
The canonical SMILES for (2,4-dihydroxyphenyl)-(2,4-dihydroxy-5-propan-2-ylbenzenecarbothioyl)sulfinylmethanethione is CC(C)c1cc(C(=S)S(=O)C(=S)c2ccc(O)cc2O)c(O)cc1O.
What is the InChIKey of (2,4-dihydroxyphenyl)-(2,4-dihydroxy-5-propan-2-ylbenzenecarbothioyl)sulfinylmethanethione?
The InChIKey is NPBIMXGEIHAJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5S3/c1-8(2)11-6-12(15(21)7-14(11)20)17(24)25(22)16(23)10-4-3-9(18)5-13(10)19/h3-8,18-21H,1-2H3.
What are the key properties of (2,4-dihydroxyphenyl)-(2,4-dihydroxy-5-propan-2-ylbenzenecarbothioyl)sulfinylmethanethione?
(2,4-dihydroxyphenyl)-(2,4-dihydroxy-5-propan-2-ylbenzenecarbothioyl)sulfinylmethanethione has a molecular weight of 396.51 g/mol, XLogP of 3.43, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxyphenyl)-(2,4-dihydroxy-5-propan-2-ylbenzenecarbothioyl)sulfinylmethanethione is sourced from PubChem (CID 136503436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).