4-(2-methylpropyl)-2,3-diphenylbenzenethiol

C22H22S — CID 67506958

IUPAC4-(2-methylpropyl)-2,3-diphenylbenzenethiol
SMILESCC(C)Cc1ccc(S)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H22S/c1-16(2)15-19-13-14-20(23)22(18-11-7-4-8-12-18)21(19)17-9-5-3-6-10-17/h3-14,16,23H,15H2,1-2H3
InChIKeyDLPSBEQARNZSMT-UHFFFAOYSA-N
MW318.49 g/mol
LogP6.51
Rot. Bonds4

About 4-(2-methylpropyl)-2,3-diphenylbenzenethiol

4-(2-methylpropyl)-2,3-diphenylbenzenethiol (PubChem CID 67506958) has the molecular formula C22H22S and a molecular weight of 318.49 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2,3-diphenylbenzenethiol.

Molecular Properties

Compound Name4-(2-methylpropyl)-2,3-diphenylbenzenethiol
PubChem CID67506958
Molecular FormulaC22H22S
Molecular Weight318.49 g/mol
Exact Mass318.14
IUPAC Name4-(2-methylpropyl)-2,3-diphenylbenzenethiol
SMILESCC(C)Cc1ccc(S)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H22S/c1-16(2)15-19-13-14-20(23)22(18-11-7-4-8-12-18)21(19)17-9-5-3-6-10-17/h3-14,16,23H,15H2,1-2H3
InChIKeyDLPSBEQARNZSMT-UHFFFAOYSA-N
XLogP6.51
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.49
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2,3-diphenylbenzenethiol?
The IUPAC name of 4-(2-methylpropyl)-2,3-diphenylbenzenethiol (CID 67506958) is 4-(2-methylpropyl)-2,3-diphenylbenzenethiol.
What is the SMILES notation for 4-(2-methylpropyl)-2,3-diphenylbenzenethiol?
The canonical SMILES for 4-(2-methylpropyl)-2,3-diphenylbenzenethiol is CC(C)Cc1ccc(S)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 4-(2-methylpropyl)-2,3-diphenylbenzenethiol?
The InChIKey is DLPSBEQARNZSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22S/c1-16(2)15-19-13-14-20(23)22(18-11-7-4-8-12-18)21(19)17-9-5-3-6-10-17/h3-14,16,23H,15H2,1-2H3.
What are the key properties of 4-(2-methylpropyl)-2,3-diphenylbenzenethiol?
4-(2-methylpropyl)-2,3-diphenylbenzenethiol has a molecular weight of 318.49 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2,3-diphenylbenzenethiol is sourced from PubChem (CID 67506958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).