CID 16754304

C22H22Br2S — CID 16754304

IUPAC—
SMILESCC1(C)Cc2cc(Br)ccc2C12SC21c2ccc(Br)cc2CC1(C)C
InChIInChI=1S/C22H22Br2S/c1-19(2)11-13-9-15(23)5-7-17(13)21(19)22(25-21)18-8-6-16(24)10-14(18)12-20(22,3)4/h5-10H,11-12H2,1-4H3
InChIKeyBRPPSWYFTCNHAV-UHFFFAOYSA-N
MW478.29 g/mol
LogP7.21
Rot. Bonds

About CID 16754304

CID 16754304 (PubChem CID 16754304) has the molecular formula C22H22Br2S and a molecular weight of 478.29 g/mol.

Molecular Properties

Compound NameCID 16754304
PubChem CID16754304
Molecular FormulaC22H22Br2S
Molecular Weight478.29 g/mol
Exact Mass475.98
IUPAC Name—
SMILESCC1(C)Cc2cc(Br)ccc2C12SC21c2ccc(Br)cc2CC1(C)C
InChIInChI=1S/C22H22Br2S/c1-19(2)11-13-9-15(23)5-7-17(13)21(19)22(25-21)18-8-6-16(24)10-14(18)12-20(22,3)4/h5-10H,11-12H2,1-4H3
InChIKeyBRPPSWYFTCNHAV-UHFFFAOYSA-N
XLogP7.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.29
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 16754304?
The IUPAC name of CID 16754304 (CID 16754304) is not available.
What is the SMILES notation for CID 16754304?
The canonical SMILES for CID 16754304 is CC1(C)Cc2cc(Br)ccc2C12SC21c2ccc(Br)cc2CC1(C)C.
What is the InChIKey of CID 16754304?
The InChIKey is BRPPSWYFTCNHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Br2S/c1-19(2)11-13-9-15(23)5-7-17(13)21(19)22(25-21)18-8-6-16(24)10-14(18)12-20(22,3)4/h5-10H,11-12H2,1-4H3.
What are the key properties of CID 16754304?
CID 16754304 has a molecular weight of 478.29 g/mol, XLogP of 7.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 16754304 is sourced from PubChem (CID 16754304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).