2-(1,4-dithian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid

C11H17NO3S2 — CID 120976194

IUPAC2-(1,4-dithian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)NCC1CSCCS1
InChIInChI=1S/C11H17NO3S2/c13-10(8-1-2-9(8)11(14)15)12-5-7-6-16-3-4-17-7/h7-9H,1-6H2,(H,12,13)(H,14,15)
InChIKeyYQYSGNVAJVAIPO-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.06
Rot. Bonds4

About 2-(1,4-dithian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid

2-(1,4-dithian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid (PubChem CID 120976194) has the molecular formula C11H17NO3S2 and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-(1,4-dithian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(1,4-dithian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
PubChem CID120976194
Molecular FormulaC11H17NO3S2
Molecular Weight275.40 g/mol
Exact Mass275.06
IUPAC Name2-(1,4-dithian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)NCC1CSCCS1
InChIInChI=1S/C11H17NO3S2/c13-10(8-1-2-9(8)11(14)15)12-5-7-6-16-3-4-17-7/h7-9H,1-6H2,(H,12,13)(H,14,15)
InChIKeyYQYSGNVAJVAIPO-UHFFFAOYSA-N
XLogP1.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1,4-dithian-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 113489307
(2R)-N-(1,4-dithian-2-ylmethyl)pyrrolidine-2-carboxamide
CID 103797025
N-(1,4-dithian-2-ylmethyl)piperidine-3-carboxamide
CID 115734269
N-(1,4-dithian-2-ylmethyl)azepane-2-carboxamide
CID 113489395
(2R)-N-(1,4-dithian-2-ylmethyl)-2-hydroxypropanamide
CID 130686027
1-cyclohexyl-3-[[(2R)-1,4-dithian-2-yl]methyl]urea
CID 95975061
2-(1,4-dithian-2-ylmethylcarbamoyl)-3,3-dimethylbutanoic acid
CID 116537513
(2R)-2-amino-N-(1,4-dithian-2-ylmethyl)butanamide
CID 104866324
(2R)-2-amino-N-(1,4-dithian-2-ylmethyl)propanamide;hydrochloride
CID 119326363
2-(1,4-dithian-2-ylmethylcarbamoyl)-3,6-dimethylbenzoic acid
CID 103429338
(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-4-methylpentanamide;hydrochloride
CID 119788294
4-amino-N-(1,4-dithian-2-ylmethyl)-4-methylpentanamide
CID 115739503

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dithian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(1,4-dithian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid (CID 120976194) is 2-(1,4-dithian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(1,4-dithian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(1,4-dithian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid is O=C(O)C1CCC1C(=O)NCC1CSCCS1.
What is the InChIKey of 2-(1,4-dithian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid?
The InChIKey is YQYSGNVAJVAIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S2/c13-10(8-1-2-9(8)11(14)15)12-5-7-6-16-3-4-17-7/h7-9H,1-6H2,(H,12,13)(H,14,15).
What are the key properties of 2-(1,4-dithian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid?
2-(1,4-dithian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid has a molecular weight of 275.40 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120976194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).