5-methoxycarbonylthiepane-4-carboxylic acid

C9H14O4S — CID 84683813

IUPAC5-methoxycarbonylthiepane-4-carboxylic acid
SMILESCOC(=O)C1CCSCCC1C(=O)O
InChIInChI=1S/C9H14O4S/c1-13-9(12)7-3-5-14-4-2-6(7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyGJWQURHCFCMXTN-UHFFFAOYSA-N
MW218.27 g/mol
LogP1.00
Rot. Bonds2

About 5-methoxycarbonylthiepane-4-carboxylic acid

5-methoxycarbonylthiepane-4-carboxylic acid (PubChem CID 84683813) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 5-methoxycarbonylthiepane-4-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonylthiepane-4-carboxylic acid
PubChem CID84683813
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name5-methoxycarbonylthiepane-4-carboxylic acid
SMILESCOC(=O)C1CCSCCC1C(=O)O
InChIInChI=1S/C9H14O4S/c1-13-9(12)7-3-5-14-4-2-6(7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyGJWQURHCFCMXTN-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

5-Dodecoxycarbonylthiepane-4-carboxylic acid
CID 67820778
2-(3,4,5-Trimethylhexylsulfanyl)butanedioic acid
CID 88587336
2-(4-Methoxycarbonyl-2,4,5,5-tetramethylhexan-2-yl)sulfanylbutanedioic acid
CID 134361241
4-Acetylsulfanylbutane-1,2,3-tricarboxylic acid
CID 135150863
4-Hydroxy-4-oxo-3-(3,4,5-trimethylhexylsulfanyl)butanoate
CID 140609015
2-Methylthiolane-3,4-dicarboxylic acid
CID 83847120
Thiepane-4,5-dicarboxylic acid
CID 84672404
6-Methoxycarbonylthiepane-3-carboxylic acid
CID 84683814
3-Methoxycarbonylthiane-4-carboxylic acid
CID 105531658
4-Methoxycarbonylthiane-3-carboxylic acid
CID 105531773
5-(Hydroxymethyl)thiepane-4-carboxylic acid
CID 105531906
1,1-Dioxothiepane-4,5-dicarboxylic acid
CID 105531971

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonylthiepane-4-carboxylic acid?
The IUPAC name of 5-methoxycarbonylthiepane-4-carboxylic acid (CID 84683813) is 5-methoxycarbonylthiepane-4-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonylthiepane-4-carboxylic acid?
The canonical SMILES for 5-methoxycarbonylthiepane-4-carboxylic acid is COC(=O)C1CCSCCC1C(=O)O.
What is the InChIKey of 5-methoxycarbonylthiepane-4-carboxylic acid?
The InChIKey is GJWQURHCFCMXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-13-9(12)7-3-5-14-4-2-6(7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of 5-methoxycarbonylthiepane-4-carboxylic acid?
5-methoxycarbonylthiepane-4-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 5-methoxycarbonylthiepane-4-carboxylic acid is sourced from PubChem (CID 84683813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).