(5-bromo-4-chlorothiophen-2-yl)-cyclooctylmethanol

C13H18BrClOS — CID 80532299

IUPAC(5-bromo-4-chlorothiophen-2-yl)-cyclooctylmethanol
SMILESOC(c1cc(Cl)c(Br)s1)C1CCCCCCC1
InChIInChI=1S/C13H18BrClOS/c14-13-10(15)8-11(17-13)12(16)9-6-4-2-1-3-5-7-9/h8-9,12,16H,1-7H2
InChIKeyDYJWVWLKZWXFFU-UHFFFAOYSA-N
MW337.71 g/mol
LogP5.56
Rot. Bonds2

About (5-bromo-4-chlorothiophen-2-yl)-cyclooctylmethanol

(5-bromo-4-chlorothiophen-2-yl)-cyclooctylmethanol (PubChem CID 80532299) has the molecular formula C13H18BrClOS and a molecular weight of 337.71 g/mol. Its IUPAC name is (5-bromo-4-chlorothiophen-2-yl)-cyclooctylmethanol.

Molecular Properties

Compound Name(5-bromo-4-chlorothiophen-2-yl)-cyclooctylmethanol
PubChem CID80532299
Molecular FormulaC13H18BrClOS
Molecular Weight337.71 g/mol
Exact Mass336.00
IUPAC Name(5-bromo-4-chlorothiophen-2-yl)-cyclooctylmethanol
SMILESOC(c1cc(Cl)c(Br)s1)C1CCCCCCC1
InChIInChI=1S/C13H18BrClOS/c14-13-10(15)8-11(17-13)12(16)9-6-4-2-1-3-5-7-9/h8-9,12,16H,1-7H2
InChIKeyDYJWVWLKZWXFFU-UHFFFAOYSA-N
XLogP5.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.71
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-chlorothiophen-2-yl)-cyclooctylmethanol?
The IUPAC name of (5-bromo-4-chlorothiophen-2-yl)-cyclooctylmethanol (CID 80532299) is (5-bromo-4-chlorothiophen-2-yl)-cyclooctylmethanol.
What is the SMILES notation for (5-bromo-4-chlorothiophen-2-yl)-cyclooctylmethanol?
The canonical SMILES for (5-bromo-4-chlorothiophen-2-yl)-cyclooctylmethanol is OC(c1cc(Cl)c(Br)s1)C1CCCCCCC1.
What is the InChIKey of (5-bromo-4-chlorothiophen-2-yl)-cyclooctylmethanol?
The InChIKey is DYJWVWLKZWXFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClOS/c14-13-10(15)8-11(17-13)12(16)9-6-4-2-1-3-5-7-9/h8-9,12,16H,1-7H2.
What are the key properties of (5-bromo-4-chlorothiophen-2-yl)-cyclooctylmethanol?
(5-bromo-4-chlorothiophen-2-yl)-cyclooctylmethanol has a molecular weight of 337.71 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-chlorothiophen-2-yl)-cyclooctylmethanol is sourced from PubChem (CID 80532299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).