1,1'-biphenyl;methanethioic S-acid

C13H12OS — CID 157330643

IUPAC1,1'-biphenyl;methanethioic S-acid
SMILESO=CS.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.CH2OS/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;2-1-3/h1-10H;1H,(H,2,3)
InChIKeyBFGAAXKWRRVBDC-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.46
Rot. Bonds1

About 1,1'-biphenyl;methanethioic S-acid

1,1'-biphenyl;methanethioic S-acid (PubChem CID 157330643) has the molecular formula C13H12OS and a molecular weight of 216.31 g/mol. Its IUPAC name is 1,1'-biphenyl;methanethioic S-acid.

Molecular Properties

Compound Name1,1'-biphenyl;methanethioic S-acid
PubChem CID157330643
Molecular FormulaC13H12OS
Molecular Weight216.31 g/mol
Exact Mass216.06
IUPAC Name1,1'-biphenyl;methanethioic S-acid
SMILESO=CS.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.CH2OS/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;2-1-3/h1-10H;1H,(H,2,3)
InChIKeyBFGAAXKWRRVBDC-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzene;tris(1,1'-biphenyl)
CID 162155747
1,1'-biphenyl;oxaldehydic acid
CID 23024065
bis(1,1'-biphenyl);sulfane
CID 22247507
1,1'-biphenyl;hydrofluoride
CID 67516975
1,1'-biphenyl;mercury
CID 67099988
CID 53446764
CID 53446764
benzene;bis(1,1'-biphenyl);methane
CID 158742993
1,1'-biphenyl;hydroiodide
CID 66586334
1,1'-biphenyl;indigane
CID 174363765
1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364
CID 162140615
CID 162140615
CID 166671899
CID 166671899

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;methanethioic S-acid?
The IUPAC name of 1,1'-biphenyl;methanethioic S-acid (CID 157330643) is 1,1'-biphenyl;methanethioic S-acid.
What is the SMILES notation for 1,1'-biphenyl;methanethioic S-acid?
The canonical SMILES for 1,1'-biphenyl;methanethioic S-acid is O=CS.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;methanethioic S-acid?
The InChIKey is BFGAAXKWRRVBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.CH2OS/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;2-1-3/h1-10H;1H,(H,2,3).
What are the key properties of 1,1'-biphenyl;methanethioic S-acid?
1,1'-biphenyl;methanethioic S-acid has a molecular weight of 216.31 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;methanethioic S-acid is sourced from PubChem (CID 157330643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).