6-methoxycarbonylthiepane-3-carboxylic acid

C9H14O4S — CID 84683814

IUPAC6-methoxycarbonylthiepane-3-carboxylic acid
SMILESCOC(=O)C1CCC(C(=O)O)CSC1
InChIInChI=1S/C9H14O4S/c1-13-9(12)7-3-2-6(8(10)11)4-14-5-7/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyAOESYWVJCKUXQZ-UHFFFAOYSA-N
MW218.27 g/mol
LogP1.00
Rot. Bonds2

About 6-methoxycarbonylthiepane-3-carboxylic acid

6-methoxycarbonylthiepane-3-carboxylic acid (PubChem CID 84683814) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 6-methoxycarbonylthiepane-3-carboxylic acid.

Molecular Properties

Compound Name6-methoxycarbonylthiepane-3-carboxylic acid
PubChem CID84683814
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name6-methoxycarbonylthiepane-3-carboxylic acid
SMILESCOC(=O)C1CCC(C(=O)O)CSC1
InChIInChI=1S/C9H14O4S/c1-13-9(12)7-3-2-6(8(10)11)4-14-5-7/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyAOESYWVJCKUXQZ-UHFFFAOYSA-N
XLogP1.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Acetylsulfanyl-5-methylhexanoic acid
CID 10013165
Methyl 2-(3-methoxy-3-oxopropyl)sulfanyl-3,5-dimethylhexanoate
CID 11380372
(2S)-2-(acetylsulfanylmethyl)hexanoic acid
CID 12084281
2-(Acetylsulfanylmethyl)hexanoic acid
CID 17855242
2-Acetylsulfanyl-6-methoxy-6-oxohexanoic acid
CID 21262217
2-(Ethylsulfanylmethyl)hexanoic acid
CID 23377235
2-Methyl-3-(1,3-oxathian-4-yl)propanoic acid
CID 69001107
2-(Acetylsulfanyl)-5-methylhexanoic acid
CID 71343032
(2S)-2-acetylsulfanyl-6-methoxy-6-oxohexanoic acid
CID 88217891
2-(1-Carboxyethylsulfanyl)-2-methylhexanoic acid
CID 88800528
5-Methyl-3-methylsulfanylhexanoic acid
CID 89871639
(2S)-6-acetylsulfanyl-2-methylhexanoic acid
CID 90338514

Frequently Asked Questions

What is the IUPAC name of 6-methoxycarbonylthiepane-3-carboxylic acid?
The IUPAC name of 6-methoxycarbonylthiepane-3-carboxylic acid (CID 84683814) is 6-methoxycarbonylthiepane-3-carboxylic acid.
What is the SMILES notation for 6-methoxycarbonylthiepane-3-carboxylic acid?
The canonical SMILES for 6-methoxycarbonylthiepane-3-carboxylic acid is COC(=O)C1CCC(C(=O)O)CSC1.
What is the InChIKey of 6-methoxycarbonylthiepane-3-carboxylic acid?
The InChIKey is AOESYWVJCKUXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-13-9(12)7-3-2-6(8(10)11)4-14-5-7/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of 6-methoxycarbonylthiepane-3-carboxylic acid?
6-methoxycarbonylthiepane-3-carboxylic acid has a molecular weight of 218.27 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxycarbonylthiepane-3-carboxylic acid is sourced from PubChem (CID 84683814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).