O-pentyl 4-pentylbenzenecarbothioate

C17H26OS — CID 164522964

IUPACO-pentyl 4-pentylbenzenecarbothioate
SMILESCCCCCOC(=S)c1ccc(CCCCC)cc1
InChIInChI=1S/C17H26OS/c1-3-5-7-9-15-10-12-16(13-11-15)17(19)18-14-8-6-4-2/h10-13H,3-9,14H2,1-2H3
InChIKeyYFHKOXNNXTVJGV-UHFFFAOYSA-N
MW278.46 g/mol
LogP5.30
Rot. Bonds9

About O-pentyl 4-pentylbenzenecarbothioate

O-pentyl 4-pentylbenzenecarbothioate (PubChem CID 164522964) has the molecular formula C17H26OS and a molecular weight of 278.46 g/mol. Its IUPAC name is O-pentyl 4-pentylbenzenecarbothioate.

Molecular Properties

Compound NameO-pentyl 4-pentylbenzenecarbothioate
PubChem CID164522964
Molecular FormulaC17H26OS
Molecular Weight278.46 g/mol
Exact Mass278.17
IUPAC NameO-pentyl 4-pentylbenzenecarbothioate
SMILESCCCCCOC(=S)c1ccc(CCCCC)cc1
InChIInChI=1S/C17H26OS/c1-3-5-7-9-15-10-12-16(13-11-15)17(19)18-14-8-6-4-2/h10-13H,3-9,14H2,1-2H3
InChIKeyYFHKOXNNXTVJGV-UHFFFAOYSA-N
XLogP5.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.46
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
octyl 4-butylbenzoate
CID 518663
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
1-(4-pentylphenyl)ethanethione
CID 145379251
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
ethyl 4-octylbenzoate
CID 19591720
heptyl 7-phenylheptyl carbonate
CID 67251382
2-hexoxyethyl 4-butylbenzoate
CID 140608518
2-octoxyethyl 4-butylbenzoate
CID 140608616
O-octadecyl 3,5-diaminobenzenecarbothioate
CID 141261307
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442

Frequently Asked Questions

What is the IUPAC name of O-pentyl 4-pentylbenzenecarbothioate?
The IUPAC name of O-pentyl 4-pentylbenzenecarbothioate (CID 164522964) is O-pentyl 4-pentylbenzenecarbothioate.
What is the SMILES notation for O-pentyl 4-pentylbenzenecarbothioate?
The canonical SMILES for O-pentyl 4-pentylbenzenecarbothioate is CCCCCOC(=S)c1ccc(CCCCC)cc1.
What is the InChIKey of O-pentyl 4-pentylbenzenecarbothioate?
The InChIKey is YFHKOXNNXTVJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26OS/c1-3-5-7-9-15-10-12-16(13-11-15)17(19)18-14-8-6-4-2/h10-13H,3-9,14H2,1-2H3.
What are the key properties of O-pentyl 4-pentylbenzenecarbothioate?
O-pentyl 4-pentylbenzenecarbothioate has a molecular weight of 278.46 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-pentyl 4-pentylbenzenecarbothioate is sourced from PubChem (CID 164522964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).