4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethylbut-2-enoic acid

C13H23NO2S — CID 107456456

IUPAC4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCN1CCSC(C)(C)CC1)C(=O)O
InChIInChI=1S/C13H23NO2S/c1-4-11(12(15)16)5-7-14-8-6-13(2,3)17-10-9-14/h5H,4,6-10H2,1-3H3,(H,15,16)
InChIKeyQKUYAUZCCXUZKT-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.62
Rot. Bonds4

About 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethylbut-2-enoic acid

4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethylbut-2-enoic acid (PubChem CID 107456456) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethylbut-2-enoic acid
PubChem CID107456456
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCN1CCSC(C)(C)CC1)C(=O)O
InChIInChI=1S/C13H23NO2S/c1-4-11(12(15)16)5-7-14-8-6-13(2,3)17-10-9-14/h5H,4,6-10H2,1-3H3,(H,15,16)
InChIKeyQKUYAUZCCXUZKT-UHFFFAOYSA-N
XLogP2.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-dimethylthiomorpholin-4-yl)-2-ethylbut-2-enoic acid
CID 104874800
2-ethyl-4-(4-methylpiperazin-1-yl)but-2-enoic acid
CID 77102081
2-ethyl-4-piperazin-1-ylbut-2-enoic acid
CID 77102205
2-(7,7-dimethyl-1,4-thiazepan-4-yl)acetamide
CID 107271958
4-butyl-7,7-dimethyl-1,4-thiazepane
CID 130684561
3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanal
CID 107456887
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethylbut-2-enoic acid
CID 77101223
(2S)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylpropan-2-amine
CID 130564074
4-(4-ethoxypiperidin-1-yl)-2-ethylbut-2-enoic acid
CID 77101869
methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoate
CID 107456463
5-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethylpentan-1-amine
CID 107456090
ethyl 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-oxopentanoate
CID 107456942

Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethylbut-2-enoic acid (CID 107456456) is 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethylbut-2-enoic acid is CCC(=CCN1CCSC(C)(C)CC1)C(=O)O.
What is the InChIKey of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethylbut-2-enoic acid?
The InChIKey is QKUYAUZCCXUZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-4-11(12(15)16)5-7-14-8-6-13(2,3)17-10-9-14/h5H,4,6-10H2,1-3H3,(H,15,16).
What are the key properties of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethylbut-2-enoic acid?
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethylbut-2-enoic acid has a molecular weight of 257.40 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 107456456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).