CID 174079160

C14H8BBrOS — CID 174079160

IUPAC—
SMILES[B]c1ccc2c(Oc3ccc(Br)cc3)csc2c1
InChIInChI=1S/C14H8BBrOS/c15-9-1-6-12-13(8-18-14(12)7-9)17-11-4-2-10(16)3-5-11/h1-8H
InChIKeyIWELQIYIAGRDFS-UHFFFAOYSA-N
MW315.00 g/mol
LogP4.25
Rot. Bonds2

About CID 174079160

CID 174079160 (PubChem CID 174079160) has the molecular formula C14H8BBrOS and a molecular weight of 315.00 g/mol.

Molecular Properties

Compound NameCID 174079160
PubChem CID174079160
Molecular FormulaC14H8BBrOS
Molecular Weight315.00 g/mol
Exact Mass313.96
IUPAC Name—
SMILES[B]c1ccc2c(Oc3ccc(Br)cc3)csc2c1
InChIInChI=1S/C14H8BBrOS/c15-9-1-6-12-13(8-18-14(12)7-9)17-11-4-2-10(16)3-5-11/h1-8H
InChIKeyIWELQIYIAGRDFS-UHFFFAOYSA-N
XLogP4.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.00
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-6-methoxy-1-benzothiophene
CID 15422641
1-bromo-4-(4-bromophenoxy)benzene
CID 16305
CID 174042192
CID 174042192
1,3,5-tris(4-bromophenoxy)benzene
CID 102025054
4-(1-benzothiophen-3-yloxy)benzaldehyde
CID 11265291
3-[4-(trifluoromethyl)phenoxy]-1-benzothiophene
CID 177468045
methyl 3-(4-phenylmethoxyphenoxy)-1-benzothiophene-6-carboxylate
CID 168874106
1,2-dibromo-3-(4-bromophenoxy)benzene
CID 86208485
1-bromo-4-(2-chlorophenoxy)benzene
CID 21454528
1-(4-bromophenoxy)-2,3,4,5,6-pentafluorobenzene
CID 29052620
4-(4-bromophenoxy)-2-methoxyaniline
CID 55234373
4-bromo-2-(4-methylphenoxy)aniline
CID 65342479

Frequently Asked Questions

What is the IUPAC name of CID 174079160?
The IUPAC name of CID 174079160 (CID 174079160) is not available.
What is the SMILES notation for CID 174079160?
The canonical SMILES for CID 174079160 is [B]c1ccc2c(Oc3ccc(Br)cc3)csc2c1.
What is the InChIKey of CID 174079160?
The InChIKey is IWELQIYIAGRDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BBrOS/c15-9-1-6-12-13(8-18-14(12)7-9)17-11-4-2-10(16)3-5-11/h1-8H.
What are the key properties of CID 174079160?
CID 174079160 has a molecular weight of 315.00 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174079160 is sourced from PubChem (CID 174079160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).