2-(3-methylcyclohex-2-en-1-yl)-5-(4-methylphenyl)sulfanyloxybenzene-1,3-diol;prop-1-ene

C23H28O3S — CID 155724421

IUPAC2-(3-methylcyclohex-2-en-1-yl)-5-(4-methylphenyl)sulfanyloxybenzene-1,3-diol;prop-1-ene
SMILESC=CC.CC1=CC(c2c(O)cc(OSc3ccc(C)cc3)cc2O)CCC1
InChIInChI=1S/C20H22O3S.C3H6/c1-13-6-8-17(9-7-13)24-23-16-11-18(21)20(19(22)12-16)15-5-3-4-14(2)10-15;1-3-2/h6-12,15,21-22H,3-5H2,1-2H3;3H,1H2,2H3
InChIKeyOGDXZOBKYQDEHY-UHFFFAOYSA-N
MW384.54 g/mol
LogP6.90
Rot. Bonds4

About 2-(3-methylcyclohex-2-en-1-yl)-5-(4-methylphenyl)sulfanyloxybenzene-1,3-diol;prop-1-ene

2-(3-methylcyclohex-2-en-1-yl)-5-(4-methylphenyl)sulfanyloxybenzene-1,3-diol;prop-1-ene (PubChem CID 155724421) has the molecular formula C23H28O3S and a molecular weight of 384.54 g/mol. Its IUPAC name is 2-(3-methylcyclohex-2-en-1-yl)-5-(4-methylphenyl)sulfanyloxybenzene-1,3-diol;prop-1-ene.

Molecular Properties

Compound Name2-(3-methylcyclohex-2-en-1-yl)-5-(4-methylphenyl)sulfanyloxybenzene-1,3-diol;prop-1-ene
PubChem CID155724421
Molecular FormulaC23H28O3S
Molecular Weight384.54 g/mol
Exact Mass384.18
IUPAC Name2-(3-methylcyclohex-2-en-1-yl)-5-(4-methylphenyl)sulfanyloxybenzene-1,3-diol;prop-1-ene
SMILESC=CC.CC1=CC(c2c(O)cc(OSc3ccc(C)cc3)cc2O)CCC1
InChIInChI=1S/C20H22O3S.C3H6/c1-13-6-8-17(9-7-13)24-23-16-11-18(21)20(19(22)12-16)15-5-3-4-14(2)10-15;1-3-2/h6-12,15,21-22H,3-5H2,1-2H3;3H,1H2,2H3
InChIKeyOGDXZOBKYQDEHY-UHFFFAOYSA-N
XLogP6.90
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.54
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;5-methyl-2-[(1S)-3-methylcyclohex-2-en-1-yl]benzene-1,3-diol;prop-1-ene
CID 172579088
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene
CID 153373533
5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 164531177
5-cyclohexyl-3-(ethenoxymethyl)-2-(3-methylcyclohex-2-en-1-yl)phenol
CID 177218838
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene
CID 156727455
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153373534
2,4-dihydroxy-N,6-dimethyl-3-(3-methylcyclohex-2-en-1-yl)benzamide
CID 156715882
[3-acetyloxy-5-methyl-2-(3-methylcyclohex-2-en-1-yl)phenyl] acetate
CID 155118823
ethane;5-ethyl-2-(3-methylcyclohex-2-en-1-yl)-4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,3-diol;prop-1-ene
CID 172579152
[5-ethyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)phenyl] 2-(4-cyclopropylpiperazin-1-yl)acetate;prop-1-ene
CID 170716345
CID 164591569
CID 164591569

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylcyclohex-2-en-1-yl)-5-(4-methylphenyl)sulfanyloxybenzene-1,3-diol;prop-1-ene?
The IUPAC name of 2-(3-methylcyclohex-2-en-1-yl)-5-(4-methylphenyl)sulfanyloxybenzene-1,3-diol;prop-1-ene (CID 155724421) is 2-(3-methylcyclohex-2-en-1-yl)-5-(4-methylphenyl)sulfanyloxybenzene-1,3-diol;prop-1-ene.
What is the SMILES notation for 2-(3-methylcyclohex-2-en-1-yl)-5-(4-methylphenyl)sulfanyloxybenzene-1,3-diol;prop-1-ene?
The canonical SMILES for 2-(3-methylcyclohex-2-en-1-yl)-5-(4-methylphenyl)sulfanyloxybenzene-1,3-diol;prop-1-ene is C=CC.CC1=CC(c2c(O)cc(OSc3ccc(C)cc3)cc2O)CCC1.
What is the InChIKey of 2-(3-methylcyclohex-2-en-1-yl)-5-(4-methylphenyl)sulfanyloxybenzene-1,3-diol;prop-1-ene?
The InChIKey is OGDXZOBKYQDEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3S.C3H6/c1-13-6-8-17(9-7-13)24-23-16-11-18(21)20(19(22)12-16)15-5-3-4-14(2)10-15;1-3-2/h6-12,15,21-22H,3-5H2,1-2H3;3H,1H2,2H3.
What are the key properties of 2-(3-methylcyclohex-2-en-1-yl)-5-(4-methylphenyl)sulfanyloxybenzene-1,3-diol;prop-1-ene?
2-(3-methylcyclohex-2-en-1-yl)-5-(4-methylphenyl)sulfanyloxybenzene-1,3-diol;prop-1-ene has a molecular weight of 384.54 g/mol, XLogP of 6.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylcyclohex-2-en-1-yl)-5-(4-methylphenyl)sulfanyloxybenzene-1,3-diol;prop-1-ene is sourced from PubChem (CID 155724421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).