4-(1,4-dithian-2-ylmethylamino)-3-methylbut-2-enoic acid

C10H17NO2S2 — CID 103264360

IUPAC4-(1,4-dithian-2-ylmethylamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNCC1CSCCS1
InChIInChI=1S/C10H17NO2S2/c1-8(4-10(12)13)5-11-6-9-7-14-2-3-15-9/h4,9,11H,2-3,5-7H2,1H3,(H,12,13)
InChIKeyIKDNHUHGSJXFJJ-UHFFFAOYSA-N
MW247.38 g/mol
LogP1.46
Rot. Bonds5

About 4-(1,4-dithian-2-ylmethylamino)-3-methylbut-2-enoic acid

4-(1,4-dithian-2-ylmethylamino)-3-methylbut-2-enoic acid (PubChem CID 103264360) has the molecular formula C10H17NO2S2 and a molecular weight of 247.38 g/mol. Its IUPAC name is 4-(1,4-dithian-2-ylmethylamino)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(1,4-dithian-2-ylmethylamino)-3-methylbut-2-enoic acid
PubChem CID103264360
Molecular FormulaC10H17NO2S2
Molecular Weight247.38 g/mol
Exact Mass247.07
IUPAC Name4-(1,4-dithian-2-ylmethylamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNCC1CSCCS1
InChIInChI=1S/C10H17NO2S2/c1-8(4-10(12)13)5-11-6-9-7-14-2-3-15-9/h4,9,11H,2-3,5-7H2,1H3,(H,12,13)
InChIKeyIKDNHUHGSJXFJJ-UHFFFAOYSA-N
XLogP1.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(1,4-dithian-2-yl)propan-2-one;ethane
CID 145332345
(2R)-N-(1,4-dithian-2-ylmethyl)-2-hydroxypropanamide
CID 130686027
methyl 2-acetamido-3-(1,4-dithian-2-ylmethylamino)propanoate
CID 103264379
N-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine
CID 115868552
4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbut-2-enoic acid
CID 103236006
4-[(3-hydroxycyclohexyl)methylamino]-3-methylbut-2-enoic acid
CID 106137059
3-methyl-4-(oxan-2-ylmethylamino)but-2-enoic acid
CID 103243512
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)cyclobutane-1-carboxylic acid
CID 120976194
N-(1,4-dithian-2-ylmethyl)hept-6-en-1-amine
CID 107007143

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dithian-2-ylmethylamino)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(1,4-dithian-2-ylmethylamino)-3-methylbut-2-enoic acid (CID 103264360) is 4-(1,4-dithian-2-ylmethylamino)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(1,4-dithian-2-ylmethylamino)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(1,4-dithian-2-ylmethylamino)-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNCC1CSCCS1.
What is the InChIKey of 4-(1,4-dithian-2-ylmethylamino)-3-methylbut-2-enoic acid?
The InChIKey is IKDNHUHGSJXFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S2/c1-8(4-10(12)13)5-11-6-9-7-14-2-3-15-9/h4,9,11H,2-3,5-7H2,1H3,(H,12,13).
What are the key properties of 4-(1,4-dithian-2-ylmethylamino)-3-methylbut-2-enoic acid?
4-(1,4-dithian-2-ylmethylamino)-3-methylbut-2-enoic acid has a molecular weight of 247.38 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dithian-2-ylmethylamino)-3-methylbut-2-enoic acid is sourced from PubChem (CID 103264360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).