CID 86245135

C27H18Br2S3 — CID 86245135

IUPAC—
SMILESCC1CSc2ccc3ccccc3c2C12SC21c2cc(Br)ccc2Sc2ccc(Br)cc21
InChIInChI=1S/C27H18Br2S3/c1-15-14-30-24-9-6-16-4-2-3-5-19(16)25(24)26(15)27(32-26)20-12-17(28)7-10-22(20)31-23-11-8-18(29)13-21(23)27/h2-13,15H,14H2,1H3
InChIKeyJOATVAOZAYFSQB-UHFFFAOYSA-N
MW598.45 g/mol
LogP9.46
Rot. Bonds

About CID 86245135

CID 86245135 (PubChem CID 86245135) has the molecular formula C27H18Br2S3 and a molecular weight of 598.45 g/mol.

Molecular Properties

Compound NameCID 86245135
PubChem CID86245135
Molecular FormulaC27H18Br2S3
Molecular Weight598.45 g/mol
Exact Mass595.89
IUPAC Name—
SMILESCC1CSc2ccc3ccccc3c2C12SC21c2cc(Br)ccc2Sc2ccc(Br)cc21
InChIInChI=1S/C27H18Br2S3/c1-15-14-30-24-9-6-16-4-2-3-5-19(16)25(24)26(15)27(32-26)20-12-17(28)7-10-22(20)31-23-11-8-18(29)13-21(23)27/h2-13,15H,14H2,1H3
InChIKeyJOATVAOZAYFSQB-UHFFFAOYSA-N
XLogP9.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.45
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 86245135?
The IUPAC name of CID 86245135 (CID 86245135) is not available.
What is the SMILES notation for CID 86245135?
The canonical SMILES for CID 86245135 is CC1CSc2ccc3ccccc3c2C12SC21c2cc(Br)ccc2Sc2ccc(Br)cc21.
What is the InChIKey of CID 86245135?
The InChIKey is JOATVAOZAYFSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Br2S3/c1-15-14-30-24-9-6-16-4-2-3-5-19(16)25(24)26(15)27(32-26)20-12-17(28)7-10-22(20)31-23-11-8-18(29)13-21(23)27/h2-13,15H,14H2,1H3.
What are the key properties of CID 86245135?
CID 86245135 has a molecular weight of 598.45 g/mol, XLogP of 9.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 86245135 is sourced from PubChem (CID 86245135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).