Tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate

C₁₇H₂₂O₃S — CID 116687460

About Tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate

Tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate (PubChem CID 116687460) has the molecular formula C₁₇H₂₂O₃S and a molecular weight of 306.43 g/mol. Its IUPAC name is tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate.

Molecular Properties

• Compound Name: Tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate
• PubChem CID: 116687460
• Molecular Formula: C₁₇H₂₂O₃S
• Molecular Weight: 306.43 g/mol
• Exact Mass: 306.13
• IUPAC Name: tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate
• SMILES: CC(C)(C)OC(=O)CSCc1ccc(C#CCCO)cc1
• InChI: InChI=1S/C17H22O3S/c1-17(2,3)20-16(19)13-21-12-15-9-7-14(8-10-15)6-4-5-11-18/h7-10,18H,5,11-13H2,1-3H3
• InChIKey: WJEOJWLKWPNUHA-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.43
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate?

The IUPAC name of Tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate (CID 116687460) is tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate.

What is the SMILES notation for Tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate?

The canonical SMILES for Tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate is CC(C)(C)OC(=O)CSCc1ccc(C#CCCO)cc1.

What is the InChIKey of Tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate?

The InChIKey is WJEOJWLKWPNUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-17(2,3)20-16(19)13-21-12-15-9-7-14(8-10-15)6-4-5-11-18/h7-10,18H,5,11-13H2,1-3H3.

What are the key properties of Tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate?

Tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate has a molecular weight of 306.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 116687460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 116687460 — identifiers, structure, computed properties (public domain)

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