1,1'-biphenyl;phenylmethanethiol

C19H18S — CID 172707526

IUPAC1,1'-biphenyl;phenylmethanethiol
SMILESSCc1ccccc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C7H8S/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;8-6-7-4-2-1-3-5-7/h1-10H;1-5,8H,6H2
InChIKeyDUGGMRFGUDMADD-UHFFFAOYSA-N
MW278.42 g/mol
LogP5.47
Rot. Bonds2

About 1,1'-biphenyl;phenylmethanethiol

1,1'-biphenyl;phenylmethanethiol (PubChem CID 172707526) has the molecular formula C19H18S and a molecular weight of 278.42 g/mol. Its IUPAC name is 1,1'-biphenyl;phenylmethanethiol.

Molecular Properties

Compound Name1,1'-biphenyl;phenylmethanethiol
PubChem CID172707526
Molecular FormulaC19H18S
Molecular Weight278.42 g/mol
Exact Mass278.11
IUPAC Name1,1'-biphenyl;phenylmethanethiol
SMILESSCc1ccccc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C7H8S/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;8-6-7-4-2-1-3-5-7/h1-10H;1-5,8H,6H2
InChIKeyDUGGMRFGUDMADD-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.42
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

phenylmethanethiol;propane
CID 156646136
[4-(2-phenylethyl)phenyl]methanethiol
CID 88715402
benzene;tris(1,1'-biphenyl)
CID 162155747
1,1'-biphenyl;bromomethylbenzene
CID 18398670
CID 162140615
CID 162140615
CID 53446764
CID 53446764
1,1'-biphenyl;hydrofluoride
CID 67516975
1,1'-biphenyl;mercury
CID 67099988
bis(1,1'-biphenyl);sulfane
CID 22247507
1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364
1,1'-biphenyl;hydroiodide
CID 66586334
benzene;bis(1,1'-biphenyl);methane
CID 158742993

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;phenylmethanethiol?
The IUPAC name of 1,1'-biphenyl;phenylmethanethiol (CID 172707526) is 1,1'-biphenyl;phenylmethanethiol.
What is the SMILES notation for 1,1'-biphenyl;phenylmethanethiol?
The canonical SMILES for 1,1'-biphenyl;phenylmethanethiol is SCc1ccccc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;phenylmethanethiol?
The InChIKey is DUGGMRFGUDMADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C7H8S/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;8-6-7-4-2-1-3-5-7/h1-10H;1-5,8H,6H2.
What are the key properties of 1,1'-biphenyl;phenylmethanethiol?
1,1'-biphenyl;phenylmethanethiol has a molecular weight of 278.42 g/mol, XLogP of 5.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;phenylmethanethiol is sourced from PubChem (CID 172707526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).