5-[(4-ethylcyclohexa-1,5-dien-1-yl)-(2-methylpropyl)amino]sulfanyl-2-(oxan-4-ylmethoxy)benzenethiol

C24H35NO2S2 — CID 145102936

IUPAC5-[(4-ethylcyclohexa-1,5-dien-1-yl)-(2-methylpropyl)amino]sulfanyl-2-(oxan-4-ylmethoxy)benzenethiol
SMILESCCC1C=CC(N(CC(C)C)Sc2ccc(OCC3CCOCC3)c(S)c2)=CC1
InChIInChI=1S/C24H35NO2S2/c1-4-19-5-7-21(8-6-19)25(16-18(2)3)29-22-9-10-23(24(28)15-22)27-17-20-11-13-26-14-12-20/h5,7-10,15,18-20,28H,4,6,11-14,16-17H2,1-3H3
InChIKeyMAJROPQFIPSZPW-UHFFFAOYSA-N
MW433.68 g/mol
LogP6.62
Rot. Bonds9

About 5-[(4-ethylcyclohexa-1,5-dien-1-yl)-(2-methylpropyl)amino]sulfanyl-2-(oxan-4-ylmethoxy)benzenethiol

5-[(4-ethylcyclohexa-1,5-dien-1-yl)-(2-methylpropyl)amino]sulfanyl-2-(oxan-4-ylmethoxy)benzenethiol (PubChem CID 145102936) has the molecular formula C24H35NO2S2 and a molecular weight of 433.68 g/mol. Its IUPAC name is 5-[(4-ethylcyclohexa-1,5-dien-1-yl)-(2-methylpropyl)amino]sulfanyl-2-(oxan-4-ylmethoxy)benzenethiol.

Molecular Properties

Compound Name5-[(4-ethylcyclohexa-1,5-dien-1-yl)-(2-methylpropyl)amino]sulfanyl-2-(oxan-4-ylmethoxy)benzenethiol
PubChem CID145102936
Molecular FormulaC24H35NO2S2
Molecular Weight433.68 g/mol
Exact Mass433.21
IUPAC Name5-[(4-ethylcyclohexa-1,5-dien-1-yl)-(2-methylpropyl)amino]sulfanyl-2-(oxan-4-ylmethoxy)benzenethiol
SMILESCCC1C=CC(N(CC(C)C)Sc2ccc(OCC3CCOCC3)c(S)c2)=CC1
InChIInChI=1S/C24H35NO2S2/c1-4-19-5-7-21(8-6-19)25(16-18(2)3)29-22-9-10-23(24(28)15-22)27-17-20-11-13-26-14-12-20/h5,7-10,15,18-20,28H,4,6,11-14,16-17H2,1-3H3
InChIKeyMAJROPQFIPSZPW-UHFFFAOYSA-N
XLogP6.62
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[3-methoxy-4-(oxan-4-ylmethoxy)phenyl]ethanol
CID 78931750
N-(4-ethylphenyl)-5-hydroxy-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
CID 171358730
N-(4-fluorophenyl)-1-hydroxy-N-(2-methylpropyl)-7-(oxan-4-ylmethoxy)-2,3-dihydro-1H-indene-4-sulfonamide
CID 175332334
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 121429520
1-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]propan-2-amine
CID 63325810
3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 137445853
N-(1-benzothiophen-2-yl)-1-hydroxy-N-(2-methylpropyl)-7-(oxan-4-ylmethoxy)-2,3-dihydro-1H-indene-4-sulfonamide
CID 175332316
4-[(2-bromo-4-methoxyphenoxy)methyl]oxane
CID 104704638
N-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine
CID 62386930
3-isocyano-4-(oxan-4-ylmethoxy)benzenesulfonyl chloride
CID 154608820
1-[4-methoxy-2-(oxan-4-ylmethoxy)phenyl]propan-2-amine
CID 62385912
5-fluoro-2-(oxan-4-ylmethoxy)benzenecarbothioamide
CID 63667463

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylcyclohexa-1,5-dien-1-yl)-(2-methylpropyl)amino]sulfanyl-2-(oxan-4-ylmethoxy)benzenethiol?
The IUPAC name of 5-[(4-ethylcyclohexa-1,5-dien-1-yl)-(2-methylpropyl)amino]sulfanyl-2-(oxan-4-ylmethoxy)benzenethiol (CID 145102936) is 5-[(4-ethylcyclohexa-1,5-dien-1-yl)-(2-methylpropyl)amino]sulfanyl-2-(oxan-4-ylmethoxy)benzenethiol.
What is the SMILES notation for 5-[(4-ethylcyclohexa-1,5-dien-1-yl)-(2-methylpropyl)amino]sulfanyl-2-(oxan-4-ylmethoxy)benzenethiol?
The canonical SMILES for 5-[(4-ethylcyclohexa-1,5-dien-1-yl)-(2-methylpropyl)amino]sulfanyl-2-(oxan-4-ylmethoxy)benzenethiol is CCC1C=CC(N(CC(C)C)Sc2ccc(OCC3CCOCC3)c(S)c2)=CC1.
What is the InChIKey of 5-[(4-ethylcyclohexa-1,5-dien-1-yl)-(2-methylpropyl)amino]sulfanyl-2-(oxan-4-ylmethoxy)benzenethiol?
The InChIKey is MAJROPQFIPSZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO2S2/c1-4-19-5-7-21(8-6-19)25(16-18(2)3)29-22-9-10-23(24(28)15-22)27-17-20-11-13-26-14-12-20/h5,7-10,15,18-20,28H,4,6,11-14,16-17H2,1-3H3.
What are the key properties of 5-[(4-ethylcyclohexa-1,5-dien-1-yl)-(2-methylpropyl)amino]sulfanyl-2-(oxan-4-ylmethoxy)benzenethiol?
5-[(4-ethylcyclohexa-1,5-dien-1-yl)-(2-methylpropyl)amino]sulfanyl-2-(oxan-4-ylmethoxy)benzenethiol has a molecular weight of 433.68 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylcyclohexa-1,5-dien-1-yl)-(2-methylpropyl)amino]sulfanyl-2-(oxan-4-ylmethoxy)benzenethiol is sourced from PubChem (CID 145102936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).