2-(4-tert-butylphenyl)-3-methylbenzenecarbothioic S-acid

C18H20OS — CID 151821656

IUPAC2-(4-tert-butylphenyl)-3-methylbenzenecarbothioic S-acid
SMILESCc1cccc(C(=O)S)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H20OS/c1-12-6-5-7-15(17(19)20)16(12)13-8-10-14(11-9-13)18(2,3)4/h5-11H,1-4H3,(H,19,20)
InChIKeySCTIHAIPYFFROS-UHFFFAOYSA-N
MW284.42 g/mol
LogP5.03
Rot. Bonds2

About 2-(4-tert-butylphenyl)-3-methylbenzenecarbothioic S-acid

2-(4-tert-butylphenyl)-3-methylbenzenecarbothioic S-acid (PubChem CID 151821656) has the molecular formula C18H20OS and a molecular weight of 284.42 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-methylbenzenecarbothioic S-acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-methylbenzenecarbothioic S-acid
PubChem CID151821656
Molecular FormulaC18H20OS
Molecular Weight284.42 g/mol
Exact Mass284.12
IUPAC Name2-(4-tert-butylphenyl)-3-methylbenzenecarbothioic S-acid
SMILESCc1cccc(C(=O)S)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H20OS/c1-12-6-5-7-15(17(19)20)16(12)13-8-10-14(11-9-13)18(2,3)4/h5-11H,1-4H3,(H,19,20)
InChIKeySCTIHAIPYFFROS-UHFFFAOYSA-N
XLogP5.03
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.42
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3-methylbenzenecarbothioic S-acid?
The IUPAC name of 2-(4-tert-butylphenyl)-3-methylbenzenecarbothioic S-acid (CID 151821656) is 2-(4-tert-butylphenyl)-3-methylbenzenecarbothioic S-acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-methylbenzenecarbothioic S-acid?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-methylbenzenecarbothioic S-acid is Cc1cccc(C(=O)S)c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-methylbenzenecarbothioic S-acid?
The InChIKey is SCTIHAIPYFFROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20OS/c1-12-6-5-7-15(17(19)20)16(12)13-8-10-14(11-9-13)18(2,3)4/h5-11H,1-4H3,(H,19,20).
What are the key properties of 2-(4-tert-butylphenyl)-3-methylbenzenecarbothioic S-acid?
2-(4-tert-butylphenyl)-3-methylbenzenecarbothioic S-acid has a molecular weight of 284.42 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-methylbenzenecarbothioic S-acid is sourced from PubChem (CID 151821656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).