2,4-dimethyl-5-sulfanylphenol;sulfur trioxide;2,4,5-trimethylbenzenethiol

C17H22O4S3 — CID 159707765

IUPAC2,4-dimethyl-5-sulfanylphenol;sulfur trioxide;2,4,5-trimethylbenzenethiol
SMILESCc1cc(C)c(S)cc1C.Cc1cc(C)c(S)cc1O.O=S(=O)=O
InChIInChI=1S/C9H12S.C8H10OS.O3S/c1-6-4-8(3)9(10)5-7(6)2;1-5-3-6(2)8(10)4-7(5)9;1-4(2)3/h4-5,10H,1-3H3;3-4,9-10H,1-2H3;
InChIKeyMYLAQSNJDULMTM-UHFFFAOYSA-N
MW386.56 g/mol
LogP4.19
Rot. Bonds

About 2,4-dimethyl-5-sulfanylphenol;sulfur trioxide;2,4,5-trimethylbenzenethiol

2,4-dimethyl-5-sulfanylphenol;sulfur trioxide;2,4,5-trimethylbenzenethiol (PubChem CID 159707765) has the molecular formula C17H22O4S3 and a molecular weight of 386.56 g/mol. Its IUPAC name is 2,4-dimethyl-5-sulfanylphenol;sulfur trioxide;2,4,5-trimethylbenzenethiol.

Molecular Properties

Compound Name2,4-dimethyl-5-sulfanylphenol;sulfur trioxide;2,4,5-trimethylbenzenethiol
PubChem CID159707765
Molecular FormulaC17H22O4S3
Molecular Weight386.56 g/mol
Exact Mass386.07
IUPAC Name2,4-dimethyl-5-sulfanylphenol;sulfur trioxide;2,4,5-trimethylbenzenethiol
SMILESCc1cc(C)c(S)cc1C.Cc1cc(C)c(S)cc1O.O=S(=O)=O
InChIInChI=1S/C9H12S.C8H10OS.O3S/c1-6-4-8(3)9(10)5-7(6)2;1-5-3-6(2)8(10)4-7(5)9;1-4(2)3/h4-5,10H,1-3H3;3-4,9-10H,1-2H3;
InChIKeyMYLAQSNJDULMTM-UHFFFAOYSA-N
XLogP4.19
TPSA71.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2,4-dimethyl-5-sulfanylphenol;sulfur trioxide;2,4,5-trimethylbenzenethiol?
The IUPAC name of 2,4-dimethyl-5-sulfanylphenol;sulfur trioxide;2,4,5-trimethylbenzenethiol (CID 159707765) is 2,4-dimethyl-5-sulfanylphenol;sulfur trioxide;2,4,5-trimethylbenzenethiol.
What is the SMILES notation for 2,4-dimethyl-5-sulfanylphenol;sulfur trioxide;2,4,5-trimethylbenzenethiol?
The canonical SMILES for 2,4-dimethyl-5-sulfanylphenol;sulfur trioxide;2,4,5-trimethylbenzenethiol is Cc1cc(C)c(S)cc1C.Cc1cc(C)c(S)cc1O.O=S(=O)=O.
What is the InChIKey of 2,4-dimethyl-5-sulfanylphenol;sulfur trioxide;2,4,5-trimethylbenzenethiol?
The InChIKey is MYLAQSNJDULMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S.C8H10OS.O3S/c1-6-4-8(3)9(10)5-7(6)2;1-5-3-6(2)8(10)4-7(5)9;1-4(2)3/h4-5,10H,1-3H3;3-4,9-10H,1-2H3;.
What are the key properties of 2,4-dimethyl-5-sulfanylphenol;sulfur trioxide;2,4,5-trimethylbenzenethiol?
2,4-dimethyl-5-sulfanylphenol;sulfur trioxide;2,4,5-trimethylbenzenethiol has a molecular weight of 386.56 g/mol, XLogP of 4.19, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-sulfanylphenol;sulfur trioxide;2,4,5-trimethylbenzenethiol is sourced from PubChem (CID 159707765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).