(4-phenylphenyl)methanethiolate

C13H11S- — CID 101163476

IUPAC(4-phenylphenyl)methanethiolate
SMILES[S-]Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12S/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10H2/p-1
InChIKeyPFMNHBLMRAOCSB-UHFFFAOYSA-M
MW199.30 g/mol
LogP3.40
Rot. Bonds2

About (4-phenylphenyl)methanethiolate

(4-phenylphenyl)methanethiolate (PubChem CID 101163476) has the molecular formula C13H11S- and a molecular weight of 199.30 g/mol. Its IUPAC name is (4-phenylphenyl)methanethiolate.

Molecular Properties

Compound Name(4-phenylphenyl)methanethiolate
PubChem CID101163476
Molecular FormulaC13H11S-
Molecular Weight199.30 g/mol
Exact Mass199.06
IUPAC Name(4-phenylphenyl)methanethiolate
SMILES[S-]Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12S/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10H2/p-1
InChIKeyPFMNHBLMRAOCSB-UHFFFAOYSA-M
XLogP3.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364
1-(chloromethyl)-4-phenylbenzene
CID 15463
1,1'-biphenyl;1-(bromomethyl)-4-phenylbenzene
CID 174560327
1,4-bis(4-benzylphenyl)benzene
CID 58251041
benzene;tris(1,1'-biphenyl)
CID 162155747
ethane;1-ethyl-4-phenylbenzene;methane
CID 142852812
acetylene;1-ethyl-4-phenylbenzene
CID 175126841
1,4-bis[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene;ethane;1-phenyl-4-[4-[4-[4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 162041275
benzene;bis(1,1'-biphenyl);methane
CID 158742993
1,1'-biphenyl;hydroiodide
CID 66586334
1,1'-biphenyl;indigane
CID 174363765
1,1'-biphenyl;hydrofluoride
CID 67516975

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl)methanethiolate?
The IUPAC name of (4-phenylphenyl)methanethiolate (CID 101163476) is (4-phenylphenyl)methanethiolate.
What is the SMILES notation for (4-phenylphenyl)methanethiolate?
The canonical SMILES for (4-phenylphenyl)methanethiolate is [S-]Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl)methanethiolate?
The InChIKey is PFMNHBLMRAOCSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12S/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10H2/p-1.
What are the key properties of (4-phenylphenyl)methanethiolate?
(4-phenylphenyl)methanethiolate has a molecular weight of 199.30 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl)methanethiolate is sourced from PubChem (CID 101163476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).