6-[(Z)-1-bromo-2-phenylsulfanylethenyl]undecan-6-ol

C19H29BrOS — CID 11474616

IUPAC6-[(Z)-1-bromo-2-phenylsulfanylethenyl]undecan-6-ol
SMILESCCCCCC(O)(CCCCC)/C(Br)=C/Sc1ccccc1
InChIInChI=1S/C19H29BrOS/c1-3-5-10-14-19(21,15-11-6-4-2)18(20)16-22-17-12-8-7-9-13-17/h7-9,12-13,16,21H,3-6,10-11,14-15H2,1-2H3/b18-16-
InChIKeyMBQHIRFKERPGLN-VLGSPTGOSA-N
MW385.41 g/mol
LogP6.91
Rot. Bonds11

About 6-[(Z)-1-bromo-2-phenylsulfanylethenyl]undecan-6-ol

6-[(Z)-1-bromo-2-phenylsulfanylethenyl]undecan-6-ol (PubChem CID 11474616) has the molecular formula C19H29BrOS and a molecular weight of 385.41 g/mol. Its IUPAC name is 6-[(Z)-1-bromo-2-phenylsulfanylethenyl]undecan-6-ol.

Molecular Properties

Compound Name6-[(Z)-1-bromo-2-phenylsulfanylethenyl]undecan-6-ol
PubChem CID11474616
Molecular FormulaC19H29BrOS
Molecular Weight385.41 g/mol
Exact Mass384.11
IUPAC Name6-[(Z)-1-bromo-2-phenylsulfanylethenyl]undecan-6-ol
SMILESCCCCCC(O)(CCCCC)/C(Br)=C/Sc1ccccc1
InChIInChI=1S/C19H29BrOS/c1-3-5-10-14-19(21,15-11-6-4-2)18(20)16-22-17-12-8-7-9-13-17/h7-9,12-13,16,21H,3-6,10-11,14-15H2,1-2H3/b18-16-
InChIKeyMBQHIRFKERPGLN-VLGSPTGOSA-N
XLogP6.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.41
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,7-Dimethyl-5-(phenylthio)octa-1,6-dien-3-ol
CID 551454
1-[(E)-2-phenylsulfanylethenyl]cyclohexan-1-ol
CID 11020834
2-Methyl-3-phenylsulfanylheptan-2-ol
CID 11160765
(1E,3S)-3,7-dimethyl-1-phenylsulfanylocta-1,6-dien-3-ol
CID 11086581
(Z)-2-bromo-3-methyl-1-phenylsulfanylpent-1-en-3-ol
CID 11231510
(Z)-2-bromo-3-ethyl-1-phenylsulfanylpent-1-en-3-ol
CID 11266584
5-[(Z)-1-bromo-2-phenylsulfanylethenyl]nonan-5-ol
CID 11279764
(Z)-2-bromo-3,5-dimethyl-1-phenylsulfanylhex-1-en-3-ol
CID 11427034
(Z)-2-bromo-3,4,4-trimethyl-1-phenylsulfanylpent-1-en-3-ol
CID 11461194
(Z)-3-bromo-2-methyl-4-phenylsulfanylbut-3-en-2-ol
CID 11471287
1-[(Z)-1-bromo-2-phenylsulfanylethenyl]cyclohexan-1-ol
CID 11483798
3-Methyl-6-phenylsulfanylhept-1-en-3-ol
CID 11506945

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-1-bromo-2-phenylsulfanylethenyl]undecan-6-ol?
The IUPAC name of 6-[(Z)-1-bromo-2-phenylsulfanylethenyl]undecan-6-ol (CID 11474616) is 6-[(Z)-1-bromo-2-phenylsulfanylethenyl]undecan-6-ol.
What is the SMILES notation for 6-[(Z)-1-bromo-2-phenylsulfanylethenyl]undecan-6-ol?
The canonical SMILES for 6-[(Z)-1-bromo-2-phenylsulfanylethenyl]undecan-6-ol is CCCCCC(O)(CCCCC)/C(Br)=C/Sc1ccccc1.
What is the InChIKey of 6-[(Z)-1-bromo-2-phenylsulfanylethenyl]undecan-6-ol?
The InChIKey is MBQHIRFKERPGLN-VLGSPTGOSA-N. The full InChI is InChI=1S/C19H29BrOS/c1-3-5-10-14-19(21,15-11-6-4-2)18(20)16-22-17-12-8-7-9-13-17/h7-9,12-13,16,21H,3-6,10-11,14-15H2,1-2H3/b18-16-.
What are the key properties of 6-[(Z)-1-bromo-2-phenylsulfanylethenyl]undecan-6-ol?
6-[(Z)-1-bromo-2-phenylsulfanylethenyl]undecan-6-ol has a molecular weight of 385.41 g/mol, XLogP of 6.91, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-1-bromo-2-phenylsulfanylethenyl]undecan-6-ol is sourced from PubChem (CID 11474616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).