4-(4-tert-butylphenyl)sulfanyl-2-ethylbut-2-enoic acid

C16H22O2S — CID 77102039

IUPAC4-(4-tert-butylphenyl)sulfanyl-2-ethylbut-2-enoic acid
SMILESCCC(=CCSc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C16H22O2S/c1-5-12(15(17)18)10-11-19-14-8-6-13(7-9-14)16(2,3)4/h6-10H,5,11H2,1-4H3,(H,17,18)
InChIKeyKDCLPSGQNOHXAY-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.50
Rot. Bonds5

About 4-(4-tert-butylphenyl)sulfanyl-2-ethylbut-2-enoic acid

4-(4-tert-butylphenyl)sulfanyl-2-ethylbut-2-enoic acid (PubChem CID 77102039) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfanyl-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfanyl-2-ethylbut-2-enoic acid
PubChem CID77102039
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name4-(4-tert-butylphenyl)sulfanyl-2-ethylbut-2-enoic acid
SMILESCCC(=CCSc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C16H22O2S/c1-5-12(15(17)18)10-11-19-14-8-6-13(7-9-14)16(2,3)4/h6-10H,5,11H2,1-4H3,(H,17,18)
InChIKeyKDCLPSGQNOHXAY-UHFFFAOYSA-N
XLogP4.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfanyl-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(4-tert-butylphenyl)sulfanyl-2-ethylbut-2-enoic acid (CID 77102039) is 4-(4-tert-butylphenyl)sulfanyl-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfanyl-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfanyl-2-ethylbut-2-enoic acid is CCC(=CCSc1ccc(C(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfanyl-2-ethylbut-2-enoic acid?
The InChIKey is KDCLPSGQNOHXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-5-12(15(17)18)10-11-19-14-8-6-13(7-9-14)16(2,3)4/h6-10H,5,11H2,1-4H3,(H,17,18).
What are the key properties of 4-(4-tert-butylphenyl)sulfanyl-2-ethylbut-2-enoic acid?
4-(4-tert-butylphenyl)sulfanyl-2-ethylbut-2-enoic acid has a molecular weight of 278.42 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)sulfanyl-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77102039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).