1-[2-(2-bromophenyl)ethylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol

C24H35BrO4S — CID 86746498

IUPAC1-[2-(2-bromophenyl)ethylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol
SMILESCOC1C(O)CCC(O)(CSCCc2ccccc2Br)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C24H35BrO4S/c1-16(2)9-10-20-23(3,29-20)22-21(28-4)19(26)11-13-24(22,27)15-30-14-12-17-7-5-6-8-18(17)25/h5-9,19-22,26-27H,10-15H2,1-4H3
InChIKeyPIAROJMGLSGFOG-UHFFFAOYSA-N
MW499.51 g/mol
LogP4.76
Rot. Bonds9

About 1-[2-(2-bromophenyl)ethylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol

1-[2-(2-bromophenyl)ethylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol (PubChem CID 86746498) has the molecular formula C24H35BrO4S and a molecular weight of 499.51 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)ethylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)ethylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol
PubChem CID86746498
Molecular FormulaC24H35BrO4S
Molecular Weight499.51 g/mol
Exact Mass498.14
IUPAC Name1-[2-(2-bromophenyl)ethylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol
SMILESCOC1C(O)CCC(O)(CSCCc2ccccc2Br)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C24H35BrO4S/c1-16(2)9-10-20-23(3,29-20)22-21(28-4)19(26)11-13-24(22,27)15-30-14-12-17-7-5-6-8-18(17)25/h5-9,19-22,26-27H,10-15H2,1-4H3
InChIKeyPIAROJMGLSGFOG-UHFFFAOYSA-N
XLogP4.76
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)ethylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol?
The IUPAC name of 1-[2-(2-bromophenyl)ethylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol (CID 86746498) is 1-[2-(2-bromophenyl)ethylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol.
What is the SMILES notation for 1-[2-(2-bromophenyl)ethylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol?
The canonical SMILES for 1-[2-(2-bromophenyl)ethylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol is COC1C(O)CCC(O)(CSCCc2ccccc2Br)C1C1(C)OC1CC=C(C)C.
What is the InChIKey of 1-[2-(2-bromophenyl)ethylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol?
The InChIKey is PIAROJMGLSGFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35BrO4S/c1-16(2)9-10-20-23(3,29-20)22-21(28-4)19(26)11-13-24(22,27)15-30-14-12-17-7-5-6-8-18(17)25/h5-9,19-22,26-27H,10-15H2,1-4H3.
What are the key properties of 1-[2-(2-bromophenyl)ethylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol?
1-[2-(2-bromophenyl)ethylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol has a molecular weight of 499.51 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)ethylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol is sourced from PubChem (CID 86746498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).