2-phenyl-3,4-bis(2-phenylpropan-2-yl)benzenethiol

C30H30S — CID 175031747

IUPAC2-phenyl-3,4-bis(2-phenylpropan-2-yl)benzenethiol
SMILESCC(C)(c1ccccc1)c1ccc(S)c(-c2ccccc2)c1C(C)(C)c1ccccc1
InChIInChI=1S/C30H30S/c1-29(2,23-16-10-6-11-17-23)25-20-21-26(31)27(22-14-8-5-9-15-22)28(25)30(3,4)24-18-12-7-13-19-24/h5-21,31H,1-4H3
InChIKeyYEKXPBWISAAXBB-UHFFFAOYSA-N
MW422.64 g/mol
LogP8.29
Rot. Bonds5

About 2-phenyl-3,4-bis(2-phenylpropan-2-yl)benzenethiol

2-phenyl-3,4-bis(2-phenylpropan-2-yl)benzenethiol (PubChem CID 175031747) has the molecular formula C30H30S and a molecular weight of 422.64 g/mol. Its IUPAC name is 2-phenyl-3,4-bis(2-phenylpropan-2-yl)benzenethiol.

Molecular Properties

Compound Name2-phenyl-3,4-bis(2-phenylpropan-2-yl)benzenethiol
PubChem CID175031747
Molecular FormulaC30H30S
Molecular Weight422.64 g/mol
Exact Mass422.21
IUPAC Name2-phenyl-3,4-bis(2-phenylpropan-2-yl)benzenethiol
SMILESCC(C)(c1ccccc1)c1ccc(S)c(-c2ccccc2)c1C(C)(C)c1ccccc1
InChIInChI=1S/C30H30S/c1-29(2,23-16-10-6-11-17-23)25-20-21-26(31)27(22-14-8-5-9-15-22)28(25)30(3,4)24-18-12-7-13-19-24/h5-21,31H,1-4H3
InChIKeyYEKXPBWISAAXBB-UHFFFAOYSA-N
XLogP8.29
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 58.29
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

2-phenylpropan-2-ylbenzene
CID 13065
hydroxy(oxo)titanium;2,3,4-tris(2-phenylpropan-2-yl)phenol
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2-phenyl-6-(2-phenylpropan-2-yl)phenol
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3,4-dimethyl-2-phenylbenzenethiol
CID 20871539
9,10-bis[4-(2-phenylpropan-2-yl)naphthalen-1-yl]anthracene
CID 59861453
4-ethyl-3-phenyl-2-(2-phenylpropan-2-yl)phenol
CID 66868015
4-(2-methylpropyl)-2,3-diphenylbenzenethiol
CID 67506958
1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 140865930
3-phenyl-2-(2-phenylpropan-2-yl)-4-propylphenol
CID 66865698
CID 171375456
CID 171375456
benzene;2-(2-phenylpropan-2-yl)phenol;hydrate
CID 174709888
2,3-diphenyl-4-sulfanylphenol
CID 87968184

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3,4-bis(2-phenylpropan-2-yl)benzenethiol?
The IUPAC name of 2-phenyl-3,4-bis(2-phenylpropan-2-yl)benzenethiol (CID 175031747) is 2-phenyl-3,4-bis(2-phenylpropan-2-yl)benzenethiol.
What is the SMILES notation for 2-phenyl-3,4-bis(2-phenylpropan-2-yl)benzenethiol?
The canonical SMILES for 2-phenyl-3,4-bis(2-phenylpropan-2-yl)benzenethiol is CC(C)(c1ccccc1)c1ccc(S)c(-c2ccccc2)c1C(C)(C)c1ccccc1.
What is the InChIKey of 2-phenyl-3,4-bis(2-phenylpropan-2-yl)benzenethiol?
The InChIKey is YEKXPBWISAAXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30S/c1-29(2,23-16-10-6-11-17-23)25-20-21-26(31)27(22-14-8-5-9-15-22)28(25)30(3,4)24-18-12-7-13-19-24/h5-21,31H,1-4H3.
What are the key properties of 2-phenyl-3,4-bis(2-phenylpropan-2-yl)benzenethiol?
2-phenyl-3,4-bis(2-phenylpropan-2-yl)benzenethiol has a molecular weight of 422.64 g/mol, XLogP of 8.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3,4-bis(2-phenylpropan-2-yl)benzenethiol is sourced from PubChem (CID 175031747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).