2-[2,3,4,6-tetramethyl-5-(2-sulfanylpropan-2-yl)phenyl]propane-2-thiol

C16H26S2 — CID 121337528

IUPAC2-[2,3,4,6-tetramethyl-5-(2-sulfanylpropan-2-yl)phenyl]propane-2-thiol
SMILESCc1c(C)c(C(C)(C)S)c(C)c(C(C)(C)S)c1C
InChIInChI=1S/C16H26S2/c1-9-10(2)13(15(5,6)17)12(4)14(11(9)3)16(7,8)18/h17-18H,1-8H3
InChIKeyIYJBZWBTVBAPSY-UHFFFAOYSA-N
MW282.52 g/mol
LogP5.25
Rot. Bonds2

About 2-[2,3,4,6-tetramethyl-5-(2-sulfanylpropan-2-yl)phenyl]propane-2-thiol

2-[2,3,4,6-tetramethyl-5-(2-sulfanylpropan-2-yl)phenyl]propane-2-thiol (PubChem CID 121337528) has the molecular formula C16H26S2 and a molecular weight of 282.52 g/mol. Its IUPAC name is 2-[2,3,4,6-tetramethyl-5-(2-sulfanylpropan-2-yl)phenyl]propane-2-thiol.

Molecular Properties

Compound Name2-[2,3,4,6-tetramethyl-5-(2-sulfanylpropan-2-yl)phenyl]propane-2-thiol
PubChem CID121337528
Molecular FormulaC16H26S2
Molecular Weight282.52 g/mol
Exact Mass282.15
IUPAC Name2-[2,3,4,6-tetramethyl-5-(2-sulfanylpropan-2-yl)phenyl]propane-2-thiol
SMILESCc1c(C)c(C(C)(C)S)c(C)c(C(C)(C)S)c1C
InChIInChI=1S/C16H26S2/c1-9-10(2)13(15(5,6)17)12(4)14(11(9)3)16(7,8)18/h17-18H,1-8H3
InChIKeyIYJBZWBTVBAPSY-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.52
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2,3,4,6-tetramethyl-5-(2-sulfanylpropan-2-yl)phenyl]propane-2-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,3,4,6-tetramethyl-5-(2-sulfanylpropan-2-yl)phenyl]propane-2-thiol?
The IUPAC name of 2-[2,3,4,6-tetramethyl-5-(2-sulfanylpropan-2-yl)phenyl]propane-2-thiol (CID 121337528) is 2-[2,3,4,6-tetramethyl-5-(2-sulfanylpropan-2-yl)phenyl]propane-2-thiol.
What is the SMILES notation for 2-[2,3,4,6-tetramethyl-5-(2-sulfanylpropan-2-yl)phenyl]propane-2-thiol?
The canonical SMILES for 2-[2,3,4,6-tetramethyl-5-(2-sulfanylpropan-2-yl)phenyl]propane-2-thiol is Cc1c(C)c(C(C)(C)S)c(C)c(C(C)(C)S)c1C.
What is the InChIKey of 2-[2,3,4,6-tetramethyl-5-(2-sulfanylpropan-2-yl)phenyl]propane-2-thiol?
The InChIKey is IYJBZWBTVBAPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26S2/c1-9-10(2)13(15(5,6)17)12(4)14(11(9)3)16(7,8)18/h17-18H,1-8H3.
What are the key properties of 2-[2,3,4,6-tetramethyl-5-(2-sulfanylpropan-2-yl)phenyl]propane-2-thiol?
2-[2,3,4,6-tetramethyl-5-(2-sulfanylpropan-2-yl)phenyl]propane-2-thiol has a molecular weight of 282.52 g/mol, XLogP of 5.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,4,6-tetramethyl-5-(2-sulfanylpropan-2-yl)phenyl]propane-2-thiol is sourced from PubChem (CID 121337528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).