6-[bis(ethylsulfanyl)amino]-2-methylidene-6-sulfanylidenehexanoic acid

C11H19NO2S3 — CID 87275232

IUPAC6-[bis(ethylsulfanyl)amino]-2-methylidene-6-sulfanylidenehexanoic acid
SMILESC=C(CCCC(=S)N(SCC)SCC)C(=O)O
InChIInChI=1S/C11H19NO2S3/c1-4-16-12(17-5-2)10(15)8-6-7-9(3)11(13)14/h3-8H2,1-2H3,(H,13,14)
InChIKeyNXZRRVZZCXLYBE-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.76
Rot. Bonds9

About 6-[bis(ethylsulfanyl)amino]-2-methylidene-6-sulfanylidenehexanoic acid

6-[bis(ethylsulfanyl)amino]-2-methylidene-6-sulfanylidenehexanoic acid (PubChem CID 87275232) has the molecular formula C11H19NO2S3 and a molecular weight of 293.48 g/mol. Its IUPAC name is 6-[bis(ethylsulfanyl)amino]-2-methylidene-6-sulfanylidenehexanoic acid.

Molecular Properties

Compound Name6-[bis(ethylsulfanyl)amino]-2-methylidene-6-sulfanylidenehexanoic acid
PubChem CID87275232
Molecular FormulaC11H19NO2S3
Molecular Weight293.48 g/mol
Exact Mass293.06
IUPAC Name6-[bis(ethylsulfanyl)amino]-2-methylidene-6-sulfanylidenehexanoic acid
SMILESC=C(CCCC(=S)N(SCC)SCC)C(=O)O
InChIInChI=1S/C11H19NO2S3/c1-4-16-12(17-5-2)10(15)8-6-7-9(3)11(13)14/h3-8H2,1-2H3,(H,13,14)
InChIKeyNXZRRVZZCXLYBE-UHFFFAOYSA-N
XLogP3.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylidenehexanoic acid;zinc
CID 174824467
ethane;2-methylidenehexanoic acid
CID 162072915
2,11-dimethylidenedodecanedioic acid
CID 20542368
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
(7R)-7-hydroxy-2-methylideneoctanoic acid
CID 158070673
bis(ethylsulfanyl)carbamothioyl 2-methylidenepentanoate
CID 87718442
2-methylidenebutanoic acid;2-methylidenehexanoic acid
CID 87730844
magnesium;hydride;2-methylideneheptanoic acid
CID 174921756
8-hydroxy-2-methylidenenonanoic acid
CID 54254175
2-methylidenehexanedioic acid;2-methylidenepentanedioic acid
CID 87602044
2-methylidene-7-oxooctanoic acid
CID 87625234
4-carboxy-N,N-diethylpent-4-en-1-amine oxide
CID 54350790

Frequently Asked Questions

What is the IUPAC name of 6-[bis(ethylsulfanyl)amino]-2-methylidene-6-sulfanylidenehexanoic acid?
The IUPAC name of 6-[bis(ethylsulfanyl)amino]-2-methylidene-6-sulfanylidenehexanoic acid (CID 87275232) is 6-[bis(ethylsulfanyl)amino]-2-methylidene-6-sulfanylidenehexanoic acid.
What is the SMILES notation for 6-[bis(ethylsulfanyl)amino]-2-methylidene-6-sulfanylidenehexanoic acid?
The canonical SMILES for 6-[bis(ethylsulfanyl)amino]-2-methylidene-6-sulfanylidenehexanoic acid is C=C(CCCC(=S)N(SCC)SCC)C(=O)O.
What is the InChIKey of 6-[bis(ethylsulfanyl)amino]-2-methylidene-6-sulfanylidenehexanoic acid?
The InChIKey is NXZRRVZZCXLYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S3/c1-4-16-12(17-5-2)10(15)8-6-7-9(3)11(13)14/h3-8H2,1-2H3,(H,13,14).
What are the key properties of 6-[bis(ethylsulfanyl)amino]-2-methylidene-6-sulfanylidenehexanoic acid?
6-[bis(ethylsulfanyl)amino]-2-methylidene-6-sulfanylidenehexanoic acid has a molecular weight of 293.48 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(ethylsulfanyl)amino]-2-methylidene-6-sulfanylidenehexanoic acid is sourced from PubChem (CID 87275232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).