4-(2,6-dimethyl-4-sulfanylphenyl)-3,5-dimethylbenzenethiol

C16H18S2 — CID 57481256

IUPAC4-(2,6-dimethyl-4-sulfanylphenyl)-3,5-dimethylbenzenethiol
SMILESCc1cc(S)cc(C)c1-c1c(C)cc(S)cc1C
InChIInChI=1S/C16H18S2/c1-9-5-13(17)6-10(2)15(9)16-11(3)7-14(18)8-12(16)4/h5-8,17-18H,1-4H3
InChIKeyTWTJSWROSWNKTQ-UHFFFAOYSA-N
MW274.45 g/mol
LogP5.16
Rot. Bonds1

About 4-(2,6-dimethyl-4-sulfanylphenyl)-3,5-dimethylbenzenethiol

4-(2,6-dimethyl-4-sulfanylphenyl)-3,5-dimethylbenzenethiol (PubChem CID 57481256) has the molecular formula C16H18S2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 4-(2,6-dimethyl-4-sulfanylphenyl)-3,5-dimethylbenzenethiol.

Molecular Properties

Compound Name4-(2,6-dimethyl-4-sulfanylphenyl)-3,5-dimethylbenzenethiol
PubChem CID57481256
Molecular FormulaC16H18S2
Molecular Weight274.45 g/mol
Exact Mass274.08
IUPAC Name4-(2,6-dimethyl-4-sulfanylphenyl)-3,5-dimethylbenzenethiol
SMILESCc1cc(S)cc(C)c1-c1c(C)cc(S)cc1C
InChIInChI=1S/C16H18S2/c1-9-5-13(17)6-10(2)15(9)16-11(3)7-14(18)8-12(16)4/h5-8,17-18H,1-4H3
InChIKeyTWTJSWROSWNKTQ-UHFFFAOYSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2,6-dimethyl-4-sulfanylphenyl)-3,5-dimethylbenzenethiol?
The IUPAC name of 4-(2,6-dimethyl-4-sulfanylphenyl)-3,5-dimethylbenzenethiol (CID 57481256) is 4-(2,6-dimethyl-4-sulfanylphenyl)-3,5-dimethylbenzenethiol.
What is the SMILES notation for 4-(2,6-dimethyl-4-sulfanylphenyl)-3,5-dimethylbenzenethiol?
The canonical SMILES for 4-(2,6-dimethyl-4-sulfanylphenyl)-3,5-dimethylbenzenethiol is Cc1cc(S)cc(C)c1-c1c(C)cc(S)cc1C.
What is the InChIKey of 4-(2,6-dimethyl-4-sulfanylphenyl)-3,5-dimethylbenzenethiol?
The InChIKey is TWTJSWROSWNKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18S2/c1-9-5-13(17)6-10(2)15(9)16-11(3)7-14(18)8-12(16)4/h5-8,17-18H,1-4H3.
What are the key properties of 4-(2,6-dimethyl-4-sulfanylphenyl)-3,5-dimethylbenzenethiol?
4-(2,6-dimethyl-4-sulfanylphenyl)-3,5-dimethylbenzenethiol has a molecular weight of 274.45 g/mol, XLogP of 5.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethyl-4-sulfanylphenyl)-3,5-dimethylbenzenethiol is sourced from PubChem (CID 57481256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).