CID 162214649

C13H13BrO2S2 — CID 162214649

IUPAC—
SMILESCc1ccc(O)cc1.Oc1ccc(Br)cc1.S=S
InChIInChI=1S/C7H8O.C6H5BrO.S2/c1-6-2-4-7(8)5-3-6;7-5-1-3-6(8)4-2-5;1-2/h2-5,8H,1H3;1-4,8H;
InChIKeyZTHLBBMMZQFAFA-UHFFFAOYSA-N
MW345.28 g/mol
LogP3.85
Rot. Bonds

About CID 162214649

CID 162214649 (PubChem CID 162214649) has the molecular formula C13H13BrO2S2 and a molecular weight of 345.28 g/mol.

Molecular Properties

Compound NameCID 162214649
PubChem CID162214649
Molecular FormulaC13H13BrO2S2
Molecular Weight345.28 g/mol
Exact Mass343.95
IUPAC Name—
SMILESCc1ccc(O)cc1.Oc1ccc(Br)cc1.S=S
InChIInChI=1S/C7H8O.C6H5BrO.S2/c1-6-2-4-7(8)5-3-6;7-5-1-3-6(8)4-2-5;1-2/h2-5,8H,1H3;1-4,8H;
InChIKeyZTHLBBMMZQFAFA-UHFFFAOYSA-N
XLogP3.85
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 162214649?
The IUPAC name of CID 162214649 (CID 162214649) is not available.
What is the SMILES notation for CID 162214649?
The canonical SMILES for CID 162214649 is Cc1ccc(O)cc1.Oc1ccc(Br)cc1.S=S.
What is the InChIKey of CID 162214649?
The InChIKey is ZTHLBBMMZQFAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C6H5BrO.S2/c1-6-2-4-7(8)5-3-6;7-5-1-3-6(8)4-2-5;1-2/h2-5,8H,1H3;1-4,8H;.
What are the key properties of CID 162214649?
CID 162214649 has a molecular weight of 345.28 g/mol, XLogP of 3.85, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162214649 is sourced from PubChem (CID 162214649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).