2,6-dibromo-4-[(Z)-2-hydroxysulfanylbut-1-enyl]phenol;2,2,5,7,8-pentamethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromene

C29H38Br2O4S — CID 143252322

IUPAC2,6-dibromo-4-[(Z)-2-hydroxysulfanylbut-1-enyl]phenol;2,2,5,7,8-pentamethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromene
SMILESCC(C)=CCOc1c(C)c(C)c2c(c1C)CCC(C)(C)O2.CC/C(=C/c1cc(Br)c(O)c(Br)c1)SO
InChIInChI=1S/C19H28O2.C10H10Br2O2S/c1-12(2)9-11-20-17-13(3)14(4)18-16(15(17)5)8-10-19(6,7)21-18;1-2-7(15-14)3-6-4-8(11)10(13)9(12)5-6/h9H,8,10-11H2,1-7H3;3-5,13-14H,2H2,1H3/b;7-3-
InChIKeyWVMOWURBFLTEKO-KEAXFFGOSA-N
MW642.49 g/mol
LogP9.93
Rot. Bonds6

About 2,6-dibromo-4-[(Z)-2-hydroxysulfanylbut-1-enyl]phenol;2,2,5,7,8-pentamethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromene

2,6-dibromo-4-[(Z)-2-hydroxysulfanylbut-1-enyl]phenol;2,2,5,7,8-pentamethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromene (PubChem CID 143252322) has the molecular formula C29H38Br2O4S and a molecular weight of 642.49 g/mol. Its IUPAC name is 2,6-dibromo-4-[(Z)-2-hydroxysulfanylbut-1-enyl]phenol;2,2,5,7,8-pentamethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromene.

Molecular Properties

Compound Name2,6-dibromo-4-[(Z)-2-hydroxysulfanylbut-1-enyl]phenol;2,2,5,7,8-pentamethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromene
PubChem CID143252322
Molecular FormulaC29H38Br2O4S
Molecular Weight642.49 g/mol
Exact Mass640.09
IUPAC Name2,6-dibromo-4-[(Z)-2-hydroxysulfanylbut-1-enyl]phenol;2,2,5,7,8-pentamethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromene
SMILESCC(C)=CCOc1c(C)c(C)c2c(c1C)CCC(C)(C)O2.CC/C(=C/c1cc(Br)c(O)c(Br)c1)SO
InChIInChI=1S/C19H28O2.C10H10Br2O2S/c1-12(2)9-11-20-17-13(3)14(4)18-16(15(17)5)8-10-19(6,7)21-18;1-2-7(15-14)3-6-4-8(11)10(13)9(12)5-6/h9H,8,10-11H2,1-7H3;3-5,13-14H,2H2,1H3/b;7-3-
InChIKeyWVMOWURBFLTEKO-KEAXFFGOSA-N
XLogP9.93
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.49
LogP ≤ 59.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(Z)-2-hydroxysulfanylbut-1-enyl]phenol;2,2,5,7,8-pentamethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromene?
The IUPAC name of 2,6-dibromo-4-[(Z)-2-hydroxysulfanylbut-1-enyl]phenol;2,2,5,7,8-pentamethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromene (CID 143252322) is 2,6-dibromo-4-[(Z)-2-hydroxysulfanylbut-1-enyl]phenol;2,2,5,7,8-pentamethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromene.
What is the SMILES notation for 2,6-dibromo-4-[(Z)-2-hydroxysulfanylbut-1-enyl]phenol;2,2,5,7,8-pentamethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromene?
The canonical SMILES for 2,6-dibromo-4-[(Z)-2-hydroxysulfanylbut-1-enyl]phenol;2,2,5,7,8-pentamethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromene is CC(C)=CCOc1c(C)c(C)c2c(c1C)CCC(C)(C)O2.CC/C(=C/c1cc(Br)c(O)c(Br)c1)SO.
What is the InChIKey of 2,6-dibromo-4-[(Z)-2-hydroxysulfanylbut-1-enyl]phenol;2,2,5,7,8-pentamethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromene?
The InChIKey is WVMOWURBFLTEKO-KEAXFFGOSA-N. The full InChI is InChI=1S/C19H28O2.C10H10Br2O2S/c1-12(2)9-11-20-17-13(3)14(4)18-16(15(17)5)8-10-19(6,7)21-18;1-2-7(15-14)3-6-4-8(11)10(13)9(12)5-6/h9H,8,10-11H2,1-7H3;3-5,13-14H,2H2,1H3/b;7-3-.
What are the key properties of 2,6-dibromo-4-[(Z)-2-hydroxysulfanylbut-1-enyl]phenol;2,2,5,7,8-pentamethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromene?
2,6-dibromo-4-[(Z)-2-hydroxysulfanylbut-1-enyl]phenol;2,2,5,7,8-pentamethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromene has a molecular weight of 642.49 g/mol, XLogP of 9.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(Z)-2-hydroxysulfanylbut-1-enyl]phenol;2,2,5,7,8-pentamethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromene is sourced from PubChem (CID 143252322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).