S-(4-phenoxybutyl) azepane-1-carbothioate

C17H25NO2S — CID 88729117

IUPACS-(4-phenoxybutyl) azepane-1-carbothioate
SMILESO=C(SCCCCOc1ccccc1)N1CCCCCC1
InChIInChI=1S/C17H25NO2S/c19-17(18-12-6-1-2-7-13-18)21-15-9-8-14-20-16-10-4-3-5-11-16/h3-5,10-11H,1-2,6-9,12-15H2
InChIKeyMSZCXSQPFODBJT-UHFFFAOYSA-N
MW307.46 g/mol
LogP4.57
Rot. Bonds6

About S-(4-phenoxybutyl) azepane-1-carbothioate

S-(4-phenoxybutyl) azepane-1-carbothioate (PubChem CID 88729117) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is S-(4-phenoxybutyl) azepane-1-carbothioate.

Molecular Properties

Compound NameS-(4-phenoxybutyl) azepane-1-carbothioate
PubChem CID88729117
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC NameS-(4-phenoxybutyl) azepane-1-carbothioate
SMILESO=C(SCCCCOc1ccccc1)N1CCCCCC1
InChIInChI=1S/C17H25NO2S/c19-17(18-12-6-1-2-7-13-18)21-15-9-8-14-20-16-10-4-3-5-11-16/h3-5,10-11H,1-2,6-9,12-15H2
InChIKeyMSZCXSQPFODBJT-UHFFFAOYSA-N
XLogP4.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone
CID 4954316
4-phenoxy-N-(piperidine-1-carbothioyl)butanamide
CID 19188329
[4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 53283915
S-(3-phenoxypropyl) N-methylcarbamothioate
CID 119094845
N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide
CID 4953016
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
4-(4-phenoxybutanoyl)-1,4-diazepan-2-one
CID 29257758
1-(5-phenoxypentyl)piperidine-2-carboxylic acid
CID 122040490
2-methyl-2-(4-phenoxybutylsulfanyl)propanoic acid
CID 82180704
azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone
CID 55334830
1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 91773834
1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
CID 155568603

Frequently Asked Questions

What is the IUPAC name of S-(4-phenoxybutyl) azepane-1-carbothioate?
The IUPAC name of S-(4-phenoxybutyl) azepane-1-carbothioate (CID 88729117) is S-(4-phenoxybutyl) azepane-1-carbothioate.
What is the SMILES notation for S-(4-phenoxybutyl) azepane-1-carbothioate?
The canonical SMILES for S-(4-phenoxybutyl) azepane-1-carbothioate is O=C(SCCCCOc1ccccc1)N1CCCCCC1.
What is the InChIKey of S-(4-phenoxybutyl) azepane-1-carbothioate?
The InChIKey is MSZCXSQPFODBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c19-17(18-12-6-1-2-7-13-18)21-15-9-8-14-20-16-10-4-3-5-11-16/h3-5,10-11H,1-2,6-9,12-15H2.
What are the key properties of S-(4-phenoxybutyl) azepane-1-carbothioate?
S-(4-phenoxybutyl) azepane-1-carbothioate has a molecular weight of 307.46 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-phenoxybutyl) azepane-1-carbothioate is sourced from PubChem (CID 88729117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).