5-(2-ethoxyethyl)cyclohepta-1,4,6-triene-1-thiol

C11H16OS — CID 143587648

IUPAC5-(2-ethoxyethyl)cyclohepta-1,4,6-triene-1-thiol
SMILESCCOCCC1=CCC=C(S)C=C1
InChIInChI=1S/C11H16OS/c1-2-12-9-8-10-4-3-5-11(13)7-6-10/h4-7,13H,2-3,8-9H2,1H3
InChIKeySNKDLCPZPGRCHM-UHFFFAOYSA-N
MW196.31 g/mol
LogP3.11
Rot. Bonds4

About 5-(2-ethoxyethyl)cyclohepta-1,4,6-triene-1-thiol

5-(2-ethoxyethyl)cyclohepta-1,4,6-triene-1-thiol (PubChem CID 143587648) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is 5-(2-ethoxyethyl)cyclohepta-1,4,6-triene-1-thiol.

Molecular Properties

Compound Name5-(2-ethoxyethyl)cyclohepta-1,4,6-triene-1-thiol
PubChem CID143587648
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name5-(2-ethoxyethyl)cyclohepta-1,4,6-triene-1-thiol
SMILESCCOCCC1=CCC=C(S)C=C1
InChIInChI=1S/C11H16OS/c1-2-12-9-8-10-4-3-5-11(13)7-6-10/h4-7,13H,2-3,8-9H2,1H3
InChIKeySNKDLCPZPGRCHM-UHFFFAOYSA-N
XLogP3.11
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxyethyl)cyclohepta-1,4,6-triene-1-thiol?
The IUPAC name of 5-(2-ethoxyethyl)cyclohepta-1,4,6-triene-1-thiol (CID 143587648) is 5-(2-ethoxyethyl)cyclohepta-1,4,6-triene-1-thiol.
What is the SMILES notation for 5-(2-ethoxyethyl)cyclohepta-1,4,6-triene-1-thiol?
The canonical SMILES for 5-(2-ethoxyethyl)cyclohepta-1,4,6-triene-1-thiol is CCOCCC1=CCC=C(S)C=C1.
What is the InChIKey of 5-(2-ethoxyethyl)cyclohepta-1,4,6-triene-1-thiol?
The InChIKey is SNKDLCPZPGRCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-2-12-9-8-10-4-3-5-11(13)7-6-10/h4-7,13H,2-3,8-9H2,1H3.
What are the key properties of 5-(2-ethoxyethyl)cyclohepta-1,4,6-triene-1-thiol?
5-(2-ethoxyethyl)cyclohepta-1,4,6-triene-1-thiol has a molecular weight of 196.31 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxyethyl)cyclohepta-1,4,6-triene-1-thiol is sourced from PubChem (CID 143587648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).