S-hexylsulfanyl 4-tert-butylbenzenecarbothioate

C17H26OS2 — CID 134860890

IUPACS-hexylsulfanyl 4-tert-butylbenzenecarbothioate
SMILESCCCCCCSSC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H26OS2/c1-5-6-7-8-13-19-20-16(18)14-9-11-15(12-10-14)17(2,3)4/h9-12H,5-8,13H2,1-4H3
InChIKeyYQUOWELVYBZVCR-UHFFFAOYSA-N
MW310.53 g/mol
LogP6.09
Rot. Bonds7

About S-hexylsulfanyl 4-tert-butylbenzenecarbothioate

S-hexylsulfanyl 4-tert-butylbenzenecarbothioate (PubChem CID 134860890) has the molecular formula C17H26OS2 and a molecular weight of 310.53 g/mol. Its IUPAC name is S-hexylsulfanyl 4-tert-butylbenzenecarbothioate.

Molecular Properties

Compound NameS-hexylsulfanyl 4-tert-butylbenzenecarbothioate
PubChem CID134860890
Molecular FormulaC17H26OS2
Molecular Weight310.53 g/mol
Exact Mass310.14
IUPAC NameS-hexylsulfanyl 4-tert-butylbenzenecarbothioate
SMILESCCCCCCSSC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H26OS2/c1-5-6-7-8-13-19-20-16(18)14-9-11-15(12-10-14)17(2,3)4/h9-12H,5-8,13H2,1-4H3
InChIKeyYQUOWELVYBZVCR-UHFFFAOYSA-N
XLogP6.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.53
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-hexylsulfanyl 4-tert-butylbenzenecarbothioate?
The IUPAC name of S-hexylsulfanyl 4-tert-butylbenzenecarbothioate (CID 134860890) is S-hexylsulfanyl 4-tert-butylbenzenecarbothioate.
What is the SMILES notation for S-hexylsulfanyl 4-tert-butylbenzenecarbothioate?
The canonical SMILES for S-hexylsulfanyl 4-tert-butylbenzenecarbothioate is CCCCCCSSC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of S-hexylsulfanyl 4-tert-butylbenzenecarbothioate?
The InChIKey is YQUOWELVYBZVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26OS2/c1-5-6-7-8-13-19-20-16(18)14-9-11-15(12-10-14)17(2,3)4/h9-12H,5-8,13H2,1-4H3.
What are the key properties of S-hexylsulfanyl 4-tert-butylbenzenecarbothioate?
S-hexylsulfanyl 4-tert-butylbenzenecarbothioate has a molecular weight of 310.53 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-hexylsulfanyl 4-tert-butylbenzenecarbothioate is sourced from PubChem (CID 134860890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).