S-[(4-ethylphenyl)methyl] azepane-1-carbothioate

C16H23NOS — CID 21429864

IUPACS-[(4-ethylphenyl)methyl] azepane-1-carbothioate
SMILESCCc1ccc(CSC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H23NOS/c1-2-14-7-9-15(10-8-14)13-19-16(18)17-11-5-3-4-6-12-17/h7-10H,2-6,11-13H2,1H3
InChIKeyVDQRHRFNEZNEAD-UHFFFAOYSA-N
MW277.43 g/mol
LogP4.48
Rot. Bonds3

About S-[(4-ethylphenyl)methyl] azepane-1-carbothioate

S-[(4-ethylphenyl)methyl] azepane-1-carbothioate (PubChem CID 21429864) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is S-[(4-ethylphenyl)methyl] azepane-1-carbothioate.

Molecular Properties

Compound NameS-[(4-ethylphenyl)methyl] azepane-1-carbothioate
PubChem CID21429864
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC NameS-[(4-ethylphenyl)methyl] azepane-1-carbothioate
SMILESCCc1ccc(CSC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H23NOS/c1-2-14-7-9-15(10-8-14)13-19-16(18)17-11-5-3-4-6-12-17/h7-10H,2-6,11-13H2,1H3
InChIKeyVDQRHRFNEZNEAD-UHFFFAOYSA-N
XLogP4.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(4-ethylphenyl)methyl] azepane-1-carbothioate?
The IUPAC name of S-[(4-ethylphenyl)methyl] azepane-1-carbothioate (CID 21429864) is S-[(4-ethylphenyl)methyl] azepane-1-carbothioate.
What is the SMILES notation for S-[(4-ethylphenyl)methyl] azepane-1-carbothioate?
The canonical SMILES for S-[(4-ethylphenyl)methyl] azepane-1-carbothioate is CCc1ccc(CSC(=O)N2CCCCCC2)cc1.
What is the InChIKey of S-[(4-ethylphenyl)methyl] azepane-1-carbothioate?
The InChIKey is VDQRHRFNEZNEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-2-14-7-9-15(10-8-14)13-19-16(18)17-11-5-3-4-6-12-17/h7-10H,2-6,11-13H2,1H3.
What are the key properties of S-[(4-ethylphenyl)methyl] azepane-1-carbothioate?
S-[(4-ethylphenyl)methyl] azepane-1-carbothioate has a molecular weight of 277.43 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-ethylphenyl)methyl] azepane-1-carbothioate is sourced from PubChem (CID 21429864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).