4-sulfanyl-4-(2-sulfanylethylsulfanylmethyl)hepta-2,5-dienedioic acid

C10H14O4S3 — CID 87098375

IUPAC4-sulfanyl-4-(2-sulfanylethylsulfanylmethyl)hepta-2,5-dienedioic acid
SMILESO=C(O)C=CC(S)(C=CC(=O)O)CSCCS
InChIInChI=1S/C10H14O4S3/c11-8(12)1-3-10(16,4-2-9(13)14)7-17-6-5-15/h1-4,15-16H,5-7H2,(H,11,12)(H,13,14)
InChIKeyZIWWVIINUHZATN-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.60
Rot. Bonds8

About 4-sulfanyl-4-(2-sulfanylethylsulfanylmethyl)hepta-2,5-dienedioic acid

4-sulfanyl-4-(2-sulfanylethylsulfanylmethyl)hepta-2,5-dienedioic acid (PubChem CID 87098375) has the molecular formula C10H14O4S3 and a molecular weight of 294.42 g/mol. Its IUPAC name is 4-sulfanyl-4-(2-sulfanylethylsulfanylmethyl)hepta-2,5-dienedioic acid.

Molecular Properties

Compound Name4-sulfanyl-4-(2-sulfanylethylsulfanylmethyl)hepta-2,5-dienedioic acid
PubChem CID87098375
Molecular FormulaC10H14O4S3
Molecular Weight294.42 g/mol
Exact Mass294.01
IUPAC Name4-sulfanyl-4-(2-sulfanylethylsulfanylmethyl)hepta-2,5-dienedioic acid
SMILESO=C(O)C=CC(S)(C=CC(=O)O)CSCCS
InChIInChI=1S/C10H14O4S3/c11-8(12)1-3-10(16,4-2-9(13)14)7-17-6-5-15/h1-4,15-16H,5-7H2,(H,11,12)(H,13,14)
InChIKeyZIWWVIINUHZATN-UHFFFAOYSA-N
XLogP1.60
TPSA74.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-4-methyl-4-(2-sulfanylacetyl)oxypent-2-enoic acid
CID 168744875
2-(2,2-dimethylpropylsulfanyl)ethanethiol
CID 146651624
2-hydroxy-2,2-bis(2-sulfanylethylsulfanyl)acetic acid
CID 22714858
2-(2-sulfanylethylsulfanyl)ethanethiol
CID 89313137
3-sulfanylprop-2-enoic acid
CID 71358225
4-butan-2-yl-4-(2-carboxyethenyl)hepta-2,5-dienedioic acid
CID 130200412
(E,5S)-5-hydroxy-4,4-dimethylhex-2-enoic acid
CID 146682851
5-hydroxy-4,4-dimethylhex-2-enoic acid
CID 163125157
5-amino-5-(butylsulfanylmethyl)-4-oxohex-2-enedioic acid
CID 91068662
4,4,8,8-tetramethylundeca-2,9-dienedioic acid
CID 91417324
hexane-1,6-dithiol;prop-2-enoic acid
CID 87662922
(E)-4,4,5,5,5-pentachloropent-2-enoic acid
CID 119096633

Frequently Asked Questions

What is the IUPAC name of 4-sulfanyl-4-(2-sulfanylethylsulfanylmethyl)hepta-2,5-dienedioic acid?
The IUPAC name of 4-sulfanyl-4-(2-sulfanylethylsulfanylmethyl)hepta-2,5-dienedioic acid (CID 87098375) is 4-sulfanyl-4-(2-sulfanylethylsulfanylmethyl)hepta-2,5-dienedioic acid.
What is the SMILES notation for 4-sulfanyl-4-(2-sulfanylethylsulfanylmethyl)hepta-2,5-dienedioic acid?
The canonical SMILES for 4-sulfanyl-4-(2-sulfanylethylsulfanylmethyl)hepta-2,5-dienedioic acid is O=C(O)C=CC(S)(C=CC(=O)O)CSCCS.
What is the InChIKey of 4-sulfanyl-4-(2-sulfanylethylsulfanylmethyl)hepta-2,5-dienedioic acid?
The InChIKey is ZIWWVIINUHZATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S3/c11-8(12)1-3-10(16,4-2-9(13)14)7-17-6-5-15/h1-4,15-16H,5-7H2,(H,11,12)(H,13,14).
What are the key properties of 4-sulfanyl-4-(2-sulfanylethylsulfanylmethyl)hepta-2,5-dienedioic acid?
4-sulfanyl-4-(2-sulfanylethylsulfanylmethyl)hepta-2,5-dienedioic acid has a molecular weight of 294.42 g/mol, XLogP of 1.60, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanyl-4-(2-sulfanylethylsulfanylmethyl)hepta-2,5-dienedioic acid is sourced from PubChem (CID 87098375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).