ethane;1-(4-ethylphenyl)hexane-1-thione

C18H32S — CID 143706323

IUPACethane;1-(4-ethylphenyl)hexane-1-thione
SMILESCC.CC.CCCCCC(=S)c1ccc(CC)cc1
InChIInChI=1S/C14H20S.2C2H6/c1-3-5-6-7-14(15)13-10-8-12(4-2)9-11-13;2*1-2/h8-11H,3-7H2,1-2H3;2*1-2H3
InChIKeyZFFVNWGLGILAAP-UHFFFAOYSA-N
MW280.52 g/mol
LogP6.60
Rot. Bonds6

About ethane;1-(4-ethylphenyl)hexane-1-thione

ethane;1-(4-ethylphenyl)hexane-1-thione (PubChem CID 143706323) has the molecular formula C18H32S and a molecular weight of 280.52 g/mol. Its IUPAC name is ethane;1-(4-ethylphenyl)hexane-1-thione.

Molecular Properties

Compound Nameethane;1-(4-ethylphenyl)hexane-1-thione
PubChem CID143706323
Molecular FormulaC18H32S
Molecular Weight280.52 g/mol
Exact Mass280.22
IUPAC Nameethane;1-(4-ethylphenyl)hexane-1-thione
SMILESCC.CC.CCCCCC(=S)c1ccc(CC)cc1
InChIInChI=1S/C14H20S.2C2H6/c1-3-5-6-7-14(15)13-10-8-12(4-2)9-11-13;2*1-2/h8-11H,3-7H2,1-2H3;2*1-2H3
InChIKeyZFFVNWGLGILAAP-UHFFFAOYSA-N
XLogP6.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.52
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-ethylphenyl)hexane-1-thione?
The IUPAC name of ethane;1-(4-ethylphenyl)hexane-1-thione (CID 143706323) is ethane;1-(4-ethylphenyl)hexane-1-thione.
What is the SMILES notation for ethane;1-(4-ethylphenyl)hexane-1-thione?
The canonical SMILES for ethane;1-(4-ethylphenyl)hexane-1-thione is CC.CC.CCCCCC(=S)c1ccc(CC)cc1.
What is the InChIKey of ethane;1-(4-ethylphenyl)hexane-1-thione?
The InChIKey is ZFFVNWGLGILAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20S.2C2H6/c1-3-5-6-7-14(15)13-10-8-12(4-2)9-11-13;2*1-2/h8-11H,3-7H2,1-2H3;2*1-2H3.
What are the key properties of ethane;1-(4-ethylphenyl)hexane-1-thione?
ethane;1-(4-ethylphenyl)hexane-1-thione has a molecular weight of 280.52 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-ethylphenyl)hexane-1-thione is sourced from PubChem (CID 143706323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).