methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoate

C11H21NO2S — CID 107456463

IUPACmethyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoate
SMILESCOC(=O)CCN1CCSC(C)(C)CC1
InChIInChI=1S/C11H21NO2S/c1-11(2)5-7-12(8-9-15-11)6-4-10(13)14-3/h4-9H2,1-3H3
InChIKeyRXYXLMCBMGJNAT-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.77
Rot. Bonds3

About methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoate

methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoate (PubChem CID 107456463) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoate
PubChem CID107456463
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Namemethyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoate
SMILESCOC(=O)CCN1CCSC(C)(C)CC1
InChIInChI=1S/C11H21NO2S/c1-11(2)5-7-12(8-9-15-11)6-4-10(13)14-3/h4-9H2,1-3H3
InChIKeyRXYXLMCBMGJNAT-UHFFFAOYSA-N
XLogP1.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoate?
The IUPAC name of methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoate (CID 107456463) is methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoate.
What is the SMILES notation for methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoate?
The canonical SMILES for methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoate is COC(=O)CCN1CCSC(C)(C)CC1.
What is the InChIKey of methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoate?
The InChIKey is RXYXLMCBMGJNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-11(2)5-7-12(8-9-15-11)6-4-10(13)14-3/h4-9H2,1-3H3.
What are the key properties of methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoate?
methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoate has a molecular weight of 231.36 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoate is sourced from PubChem (CID 107456463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).