CID 161372941

C19H19Br3S3 — CID 161372941

IUPAC—
SMILESBrc1cccc(SSc2cccc(Br)c2)c1.C.Sc1cccc(Br)c1.[2H][2H]
InChIInChI=1S/C12H8Br2S2.C6H5BrS.CH4.H2/c13-9-3-1-5-11(7-9)15-16-12-6-2-4-10(14)8-12;7-5-2-1-3-6(8)4-5;;/h1-8H;1-4,8H;1H4;1H/i;;;1+1D
InChIKeyVQRXRANBHHUDSO-WCRIQIPBSA-N
MW585.29 g/mol
LogP9.63
Rot. Bonds3

About CID 161372941

CID 161372941 (PubChem CID 161372941) has the molecular formula C19H19Br3S3 and a molecular weight of 585.29 g/mol.

Molecular Properties

Compound NameCID 161372941
PubChem CID161372941
Molecular FormulaC19H19Br3S3
Molecular Weight585.29 g/mol
Exact Mass581.83
IUPAC Name—
SMILESBrc1cccc(SSc2cccc(Br)c2)c1.C.Sc1cccc(Br)c1.[2H][2H]
InChIInChI=1S/C12H8Br2S2.C6H5BrS.CH4.H2/c13-9-3-1-5-11(7-9)15-16-12-6-2-4-10(14)8-12;7-5-2-1-3-6(8)4-5;;/h1-8H;1-4,8H;1H4;1H/i;;;1+1D
InChIKeyVQRXRANBHHUDSO-WCRIQIPBSA-N
XLogP9.63
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.29
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161372941?
The IUPAC name of CID 161372941 (CID 161372941) is not available.
What is the SMILES notation for CID 161372941?
The canonical SMILES for CID 161372941 is Brc1cccc(SSc2cccc(Br)c2)c1.C.Sc1cccc(Br)c1.[2H][2H].
What is the InChIKey of CID 161372941?
The InChIKey is VQRXRANBHHUDSO-WCRIQIPBSA-N. The full InChI is InChI=1S/C12H8Br2S2.C6H5BrS.CH4.H2/c13-9-3-1-5-11(7-9)15-16-12-6-2-4-10(14)8-12;7-5-2-1-3-6(8)4-5;;/h1-8H;1-4,8H;1H4;1H/i;;;1+1D.
What are the key properties of CID 161372941?
CID 161372941 has a molecular weight of 585.29 g/mol, XLogP of 9.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161372941 is sourced from PubChem (CID 161372941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).