4-[3-(2,6-dimethylphenoxy)propyl]-1,4-thiazepane 1,1-dioxide

C16H25NO3S — CID 56789133

IUPAC4-[3-(2,6-dimethylphenoxy)propyl]-1,4-thiazepane 1,1-dioxide
SMILESCc1cccc(C)c1OCCCN1CCCS(=O)(=O)CC1
InChIInChI=1S/C16H25NO3S/c1-14-6-3-7-15(2)16(14)20-11-4-8-17-9-5-12-21(18,19)13-10-17/h3,6-7H,4-5,8-13H2,1-2H3
InChIKeyFHPXBGBQWZFXGD-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.19
Rot. Bonds5

About 4-[3-(2,6-dimethylphenoxy)propyl]-1,4-thiazepane 1,1-dioxide

4-[3-(2,6-dimethylphenoxy)propyl]-1,4-thiazepane 1,1-dioxide (PubChem CID 56789133) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 4-[3-(2,6-dimethylphenoxy)propyl]-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-[3-(2,6-dimethylphenoxy)propyl]-1,4-thiazepane 1,1-dioxide
PubChem CID56789133
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name4-[3-(2,6-dimethylphenoxy)propyl]-1,4-thiazepane 1,1-dioxide
SMILESCc1cccc(C)c1OCCCN1CCCS(=O)(=O)CC1
InChIInChI=1S/C16H25NO3S/c1-14-6-3-7-15(2)16(14)20-11-4-8-17-9-5-12-21(18,19)13-10-17/h3,6-7H,4-5,8-13H2,1-2H3
InChIKeyFHPXBGBQWZFXGD-UHFFFAOYSA-N
XLogP2.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(2,6-dimethylphenoxy)hexyl]piperidine
CID 2304722
1-[3-(2,6-dimethylphenoxy)propyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907743
2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]aniline
CID 43581114
2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid
CID 63068279
1-[4-(2,3,6-trimethylphenoxy)butyl]piperidine
CID 2262772
4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile
CID 43581427
[3-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
CID 112612262
[1-[3-(2,6-dimethylphenoxy)propyl]pyrrolidin-3-yl]methanol
CID 111442606
1-[2-(2,6-dimethylphenoxy)ethyl]piperidin-4-amine;hydrochloride
CID 120965850
(3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120781
3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonyl chloride
CID 82911681
1-methyl-4-[3-(2-methyl-6-prop-2-enylphenoxy)propyl]piperazine;oxalic acid
CID 16614206

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dimethylphenoxy)propyl]-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-[3-(2,6-dimethylphenoxy)propyl]-1,4-thiazepane 1,1-dioxide (CID 56789133) is 4-[3-(2,6-dimethylphenoxy)propyl]-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-[3-(2,6-dimethylphenoxy)propyl]-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-[3-(2,6-dimethylphenoxy)propyl]-1,4-thiazepane 1,1-dioxide is Cc1cccc(C)c1OCCCN1CCCS(=O)(=O)CC1.
What is the InChIKey of 4-[3-(2,6-dimethylphenoxy)propyl]-1,4-thiazepane 1,1-dioxide?
The InChIKey is FHPXBGBQWZFXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-14-6-3-7-15(2)16(14)20-11-4-8-17-9-5-12-21(18,19)13-10-17/h3,6-7H,4-5,8-13H2,1-2H3.
What are the key properties of 4-[3-(2,6-dimethylphenoxy)propyl]-1,4-thiazepane 1,1-dioxide?
4-[3-(2,6-dimethylphenoxy)propyl]-1,4-thiazepane 1,1-dioxide has a molecular weight of 311.45 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dimethylphenoxy)propyl]-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 56789133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).