6-(1,4-dithian-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C13H19NO3S2 — CID 113489307

IUPAC6-(1,4-dithian-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCC1CSCCS1
InChIInChI=1S/C13H19NO3S2/c15-12(14-7-9-8-18-5-6-19-9)10-3-1-2-4-11(10)13(16)17/h1-2,9-11H,3-8H2,(H,14,15)(H,16,17)
InChIKeyXDQGGXGKOMQHQW-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.62
Rot. Bonds4

About 6-(1,4-dithian-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(1,4-dithian-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 113489307) has the molecular formula C13H19NO3S2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 6-(1,4-dithian-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(1,4-dithian-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID113489307
Molecular FormulaC13H19NO3S2
Molecular Weight301.43 g/mol
Exact Mass301.08
IUPAC Name6-(1,4-dithian-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCC1CSCCS1
InChIInChI=1S/C13H19NO3S2/c15-12(14-7-9-8-18-5-6-19-9)10-3-1-2-4-11(10)13(16)17/h1-2,9-11H,3-8H2,(H,14,15)(H,16,17)
InChIKeyXDQGGXGKOMQHQW-UHFFFAOYSA-N
XLogP1.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-dithian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120976194
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
(2R)-N-(1,4-dithian-2-ylmethyl)pyrrolidine-2-carboxamide
CID 103797025
(2R)-N-(1,4-dithian-2-ylmethyl)-2-hydroxypropanamide
CID 130686027
6-[(3-hydroxycyclopentyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 106120294
6-[(3-methylcyclopentyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 107411349
N-(1,4-dithian-2-ylmethyl)piperidine-3-carboxamide
CID 115734269
N-(1,4-dithian-2-ylmethyl)azepane-2-carboxamide
CID 113489395
6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43222523
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
2-anilino-N-(1,4-dithian-2-ylmethyl)acetamide;hydrochloride
CID 119788268
6-(2-hydroxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 60662049

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-dithian-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(1,4-dithian-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 113489307) is 6-(1,4-dithian-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(1,4-dithian-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(1,4-dithian-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)NCC1CSCCS1.
What is the InChIKey of 6-(1,4-dithian-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XDQGGXGKOMQHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S2/c15-12(14-7-9-8-18-5-6-19-9)10-3-1-2-4-11(10)13(16)17/h1-2,9-11H,3-8H2,(H,14,15)(H,16,17).
What are the key properties of 6-(1,4-dithian-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(1,4-dithian-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 301.43 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-dithian-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 113489307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).