cycloocten-1-yl-(4,5-dibromothiophen-2-yl)methanol

C13H16Br2OS — CID 106651691

IUPACcycloocten-1-yl-(4,5-dibromothiophen-2-yl)methanol
SMILESOC(C1=CCCCCCC1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H16Br2OS/c14-10-8-11(17-13(10)15)12(16)9-6-4-2-1-3-5-7-9/h6,8,12,16H,1-5,7H2
InChIKeyIRTBDZGVXVFSNI-UHFFFAOYSA-N
MW380.15 g/mol
LogP5.59
Rot. Bonds2

About cycloocten-1-yl-(4,5-dibromothiophen-2-yl)methanol

cycloocten-1-yl-(4,5-dibromothiophen-2-yl)methanol (PubChem CID 106651691) has the molecular formula C13H16Br2OS and a molecular weight of 380.15 g/mol. Its IUPAC name is cycloocten-1-yl-(4,5-dibromothiophen-2-yl)methanol.

Molecular Properties

Compound Namecycloocten-1-yl-(4,5-dibromothiophen-2-yl)methanol
PubChem CID106651691
Molecular FormulaC13H16Br2OS
Molecular Weight380.15 g/mol
Exact Mass377.93
IUPAC Namecycloocten-1-yl-(4,5-dibromothiophen-2-yl)methanol
SMILESOC(C1=CCCCCCC1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H16Br2OS/c14-10-8-11(17-13(10)15)12(16)9-6-4-2-1-3-5-7-9/h6,8,12,16H,1-5,7H2
InChIKeyIRTBDZGVXVFSNI-UHFFFAOYSA-N
XLogP5.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.15
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclopenten-1-yl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 55033988
(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methanol
CID 106657822
cyclohexen-1-yl(cyclopenten-1-yl)methanol
CID 19798316
cyclohepten-1-yl(thiophen-2-yl)methanol
CID 62077908
[(1E)-cycloocten-1-yl]-(2,4-dibromophenyl)methanol
CID 107947929
(4-chlorothiophen-2-yl)-(cycloocten-1-yl)methanol
CID 106651291
cycloocten-1-yl-(2,5-dimethylthiophen-3-yl)methanol
CID 106651068
(3-bromothiophen-2-yl)-(cyclohexen-1-yl)methanol
CID 63796459
cyclohepten-1-yl(1,3-thiazol-5-yl)methanol
CID 106651556
(3-bromo-2-chlorophenyl)-[(1E)-cycloocten-1-yl]methanol
CID 106657539
(4-bromo-3-fluorophenyl)-(cyclohexen-1-yl)methanol
CID 62080016
(3-bromo-4-chlorophenyl)-(cyclohexen-1-yl)methanol
CID 106651534

Frequently Asked Questions

What is the IUPAC name of cycloocten-1-yl-(4,5-dibromothiophen-2-yl)methanol?
The IUPAC name of cycloocten-1-yl-(4,5-dibromothiophen-2-yl)methanol (CID 106651691) is cycloocten-1-yl-(4,5-dibromothiophen-2-yl)methanol.
What is the SMILES notation for cycloocten-1-yl-(4,5-dibromothiophen-2-yl)methanol?
The canonical SMILES for cycloocten-1-yl-(4,5-dibromothiophen-2-yl)methanol is OC(C1=CCCCCCC1)c1cc(Br)c(Br)s1.
What is the InChIKey of cycloocten-1-yl-(4,5-dibromothiophen-2-yl)methanol?
The InChIKey is IRTBDZGVXVFSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2OS/c14-10-8-11(17-13(10)15)12(16)9-6-4-2-1-3-5-7-9/h6,8,12,16H,1-5,7H2.
What are the key properties of cycloocten-1-yl-(4,5-dibromothiophen-2-yl)methanol?
cycloocten-1-yl-(4,5-dibromothiophen-2-yl)methanol has a molecular weight of 380.15 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloocten-1-yl-(4,5-dibromothiophen-2-yl)methanol is sourced from PubChem (CID 106651691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).