2-[3-(ethylideneamino)propylsulfanyl]acetic acid

C7H13NO2S — CID 159741666

IUPAC2-[3-(ethylideneamino)propylsulfanyl]acetic acid
SMILESC/C=N/CCCSCC(=O)O
InChIInChI=1S/C7H13NO2S/c1-2-8-4-3-5-11-6-7(9)10/h2H,3-6H2,1H3,(H,9,10)/b8-2+
InChIKeyNCNOTRMEKHENKJ-KRXBUXKQSA-N
MW175.25 g/mol
LogP1.28
Rot. Bonds6

About 2-[3-(ethylideneamino)propylsulfanyl]acetic acid

2-[3-(ethylideneamino)propylsulfanyl]acetic acid (PubChem CID 159741666) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 2-[3-(ethylideneamino)propylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[3-(ethylideneamino)propylsulfanyl]acetic acid
PubChem CID159741666
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name2-[3-(ethylideneamino)propylsulfanyl]acetic acid
SMILESC/C=N/CCCSCC(=O)O
InChIInChI=1S/C7H13NO2S/c1-2-8-4-3-5-11-6-7(9)10/h2H,3-6H2,1H3,(H,9,10)/b8-2+
InChIKeyNCNOTRMEKHENKJ-KRXBUXKQSA-N
XLogP1.28
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-[3-(carboxymethylsulfanyl)propylsulfanyl]propylsulfanyl]propylsulfanyl]acetic acid;rhodium-105(3+)
CID 10457749
2-[4-(methylamino)-4-oxobutyl]sulfanylacetic acid
CID 63892860
2-(6-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686
2-(4-methoxybutylsulfanyl)acetic acid
CID 104646818
2-[(Z)-octadec-9-enyl]sulfanylacetic acid
CID 158077837
2-[4-[4-(carboxymethylsulfanyl)butoxy]butylsulfanyl]acetic acid
CID 155771069
2-(4,4-difluorohexylsulfanyl)acetic acid
CID 88538798
2-[(E)-11-pentylsulfanylundec-8-enyl]sulfanylacetic acid
CID 87265127
2-[3-(diaminomethylideneamino)butylsulfanyl]acetic acid
CID 118327861
2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid
CID 44784956
2-(carboxymethylsulfanyl)but-2-enoic acid
CID 156768284
6-[2-(methylamino)-2-oxoethyl]sulfanylhexanoic acid
CID 58195803

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylideneamino)propylsulfanyl]acetic acid?
The IUPAC name of 2-[3-(ethylideneamino)propylsulfanyl]acetic acid (CID 159741666) is 2-[3-(ethylideneamino)propylsulfanyl]acetic acid.
What is the SMILES notation for 2-[3-(ethylideneamino)propylsulfanyl]acetic acid?
The canonical SMILES for 2-[3-(ethylideneamino)propylsulfanyl]acetic acid is C/C=N/CCCSCC(=O)O.
What is the InChIKey of 2-[3-(ethylideneamino)propylsulfanyl]acetic acid?
The InChIKey is NCNOTRMEKHENKJ-KRXBUXKQSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-2-8-4-3-5-11-6-7(9)10/h2H,3-6H2,1H3,(H,9,10)/b8-2+.
What are the key properties of 2-[3-(ethylideneamino)propylsulfanyl]acetic acid?
2-[3-(ethylideneamino)propylsulfanyl]acetic acid has a molecular weight of 175.25 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylideneamino)propylsulfanyl]acetic acid is sourced from PubChem (CID 159741666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).