5-(2-hexyl-1,3-dithiolan-2-yl)-2-(3-hydroxycyclohexyl)-3-propan-2-yloxyphenol

C24H38O3S2 — CID 142205335

IUPAC5-(2-hexyl-1,3-dithiolan-2-yl)-2-(3-hydroxycyclohexyl)-3-propan-2-yloxyphenol
SMILESCCCCCCC1(c2cc(O)c(C3CCCC(O)C3)c(OC(C)C)c2)SCCS1
InChIInChI=1S/C24H38O3S2/c1-4-5-6-7-11-24(28-12-13-29-24)19-15-21(26)23(22(16-19)27-17(2)3)18-9-8-10-20(25)14-18/h15-18,20,25-26H,4-14H2,1-3H3
InChIKeyVAYCCGQNWPECHC-UHFFFAOYSA-N
MW438.70 g/mol
LogP6.80
Rot. Bonds9

About 5-(2-hexyl-1,3-dithiolan-2-yl)-2-(3-hydroxycyclohexyl)-3-propan-2-yloxyphenol

5-(2-hexyl-1,3-dithiolan-2-yl)-2-(3-hydroxycyclohexyl)-3-propan-2-yloxyphenol (PubChem CID 142205335) has the molecular formula C24H38O3S2 and a molecular weight of 438.70 g/mol. Its IUPAC name is 5-(2-hexyl-1,3-dithiolan-2-yl)-2-(3-hydroxycyclohexyl)-3-propan-2-yloxyphenol.

Molecular Properties

Compound Name5-(2-hexyl-1,3-dithiolan-2-yl)-2-(3-hydroxycyclohexyl)-3-propan-2-yloxyphenol
PubChem CID142205335
Molecular FormulaC24H38O3S2
Molecular Weight438.70 g/mol
Exact Mass438.23
IUPAC Name5-(2-hexyl-1,3-dithiolan-2-yl)-2-(3-hydroxycyclohexyl)-3-propan-2-yloxyphenol
SMILESCCCCCCC1(c2cc(O)c(C3CCCC(O)C3)c(OC(C)C)c2)SCCS1
InChIInChI=1S/C24H38O3S2/c1-4-5-6-7-11-24(28-12-13-29-24)19-15-21(26)23(22(16-19)27-17(2)3)18-9-8-10-20(25)14-18/h15-18,20,25-26H,4-14H2,1-3H3
InChIKeyVAYCCGQNWPECHC-UHFFFAOYSA-N
XLogP6.80
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]benzene-1,3-diol
CID 89329773
(1R,4R,5S)-4-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-6-methylbicyclo[3.1.1]heptan-2-one
CID 142205331
2-[(1S,3R)-3-hydroxycyclohexyl]-5-octan-2-ylphenol
CID 71173532
2-(4-bromophenyl)-2-heptyl-1,3-dithiolane
CID 11187498
2-[(1R,3R)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol
CID 12788232
2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol
CID 12788261
2-[(1S,3R)-3-hydroxycyclohexyl]-5-(2-methylundecan-2-yl)phenol
CID 23846555
ethane;[(3S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate;[(3S)-3-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 144611263
2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol
CID 155575168
2-(3-hydroxycyclohexyl)-5-(2-methylhexan-2-yl)phenol
CID 12788248
5-[1-[(Z)-hex-1-enyl]cyclopentyl]-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;bis(5-(1-hexylcyclopentyl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol);5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 159658468
3-[2-methyl-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol
CID 126594241

Frequently Asked Questions

What is the IUPAC name of 5-(2-hexyl-1,3-dithiolan-2-yl)-2-(3-hydroxycyclohexyl)-3-propan-2-yloxyphenol?
The IUPAC name of 5-(2-hexyl-1,3-dithiolan-2-yl)-2-(3-hydroxycyclohexyl)-3-propan-2-yloxyphenol (CID 142205335) is 5-(2-hexyl-1,3-dithiolan-2-yl)-2-(3-hydroxycyclohexyl)-3-propan-2-yloxyphenol.
What is the SMILES notation for 5-(2-hexyl-1,3-dithiolan-2-yl)-2-(3-hydroxycyclohexyl)-3-propan-2-yloxyphenol?
The canonical SMILES for 5-(2-hexyl-1,3-dithiolan-2-yl)-2-(3-hydroxycyclohexyl)-3-propan-2-yloxyphenol is CCCCCCC1(c2cc(O)c(C3CCCC(O)C3)c(OC(C)C)c2)SCCS1.
What is the InChIKey of 5-(2-hexyl-1,3-dithiolan-2-yl)-2-(3-hydroxycyclohexyl)-3-propan-2-yloxyphenol?
The InChIKey is VAYCCGQNWPECHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3S2/c1-4-5-6-7-11-24(28-12-13-29-24)19-15-21(26)23(22(16-19)27-17(2)3)18-9-8-10-20(25)14-18/h15-18,20,25-26H,4-14H2,1-3H3.
What are the key properties of 5-(2-hexyl-1,3-dithiolan-2-yl)-2-(3-hydroxycyclohexyl)-3-propan-2-yloxyphenol?
5-(2-hexyl-1,3-dithiolan-2-yl)-2-(3-hydroxycyclohexyl)-3-propan-2-yloxyphenol has a molecular weight of 438.70 g/mol, XLogP of 6.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hexyl-1,3-dithiolan-2-yl)-2-(3-hydroxycyclohexyl)-3-propan-2-yloxyphenol is sourced from PubChem (CID 142205335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).