1-sulfanylidene-1-(2-sulfinotridecanethioyldisulfanyl)tridecane-2-sulfinic acid

C26H50O4S6 — CID 174726080

IUPAC1-sulfanylidene-1-(2-sulfinotridecanethioyldisulfanyl)tridecane-2-sulfinic acid
SMILESCCCCCCCCCCCC(C(=S)SSC(=S)C(CCCCCCCCCCC)S(=O)O)S(=O)O
InChIInChI=1S/C26H50O4S6/c1-3-5-7-9-11-13-15-17-19-21-23(35(27)28)25(31)33-34-26(32)24(36(29)30)22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyGMAMDPDQNMTGJR-UHFFFAOYSA-N
MW619.08 g/mol
LogP10.05
Rot. Bonds24

About 1-sulfanylidene-1-(2-sulfinotridecanethioyldisulfanyl)tridecane-2-sulfinic acid

1-sulfanylidene-1-(2-sulfinotridecanethioyldisulfanyl)tridecane-2-sulfinic acid (PubChem CID 174726080) has the molecular formula C26H50O4S6 and a molecular weight of 619.08 g/mol. Its IUPAC name is 1-sulfanylidene-1-(2-sulfinotridecanethioyldisulfanyl)tridecane-2-sulfinic acid.

Molecular Properties

Compound Name1-sulfanylidene-1-(2-sulfinotridecanethioyldisulfanyl)tridecane-2-sulfinic acid
PubChem CID174726080
Molecular FormulaC26H50O4S6
Molecular Weight619.08 g/mol
Exact Mass618.20
IUPAC Name1-sulfanylidene-1-(2-sulfinotridecanethioyldisulfanyl)tridecane-2-sulfinic acid
SMILESCCCCCCCCCCCC(C(=S)SSC(=S)C(CCCCCCCCCCC)S(=O)O)S(=O)O
InChIInChI=1S/C26H50O4S6/c1-3-5-7-9-11-13-15-17-19-21-23(35(27)28)25(31)33-34-26(32)24(36(29)30)22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyGMAMDPDQNMTGJR-UHFFFAOYSA-N
XLogP10.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.08
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 57421684
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1-azidododecane-1-sulfinic acid
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1-hydroperoxyheptadecane-9-sulfinic acid
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2-pentylsulfinylnonanamide
CID 87719790
octan-2-yl hydrogen sulfite
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2-(sulfinoamino)decane
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1-iododecyl hydrogen sulfite
CID 175160280
diethyl-bis(2-hydroxyoctadecyl)azanium
CID 87485122
1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfinic acid
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heptan-2-yl hydrogen sulfite
CID 87282847

Frequently Asked Questions

What is the IUPAC name of 1-sulfanylidene-1-(2-sulfinotridecanethioyldisulfanyl)tridecane-2-sulfinic acid?
The IUPAC name of 1-sulfanylidene-1-(2-sulfinotridecanethioyldisulfanyl)tridecane-2-sulfinic acid (CID 174726080) is 1-sulfanylidene-1-(2-sulfinotridecanethioyldisulfanyl)tridecane-2-sulfinic acid.
What is the SMILES notation for 1-sulfanylidene-1-(2-sulfinotridecanethioyldisulfanyl)tridecane-2-sulfinic acid?
The canonical SMILES for 1-sulfanylidene-1-(2-sulfinotridecanethioyldisulfanyl)tridecane-2-sulfinic acid is CCCCCCCCCCCC(C(=S)SSC(=S)C(CCCCCCCCCCC)S(=O)O)S(=O)O.
What is the InChIKey of 1-sulfanylidene-1-(2-sulfinotridecanethioyldisulfanyl)tridecane-2-sulfinic acid?
The InChIKey is GMAMDPDQNMTGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4S6/c1-3-5-7-9-11-13-15-17-19-21-23(35(27)28)25(31)33-34-26(32)24(36(29)30)22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 1-sulfanylidene-1-(2-sulfinotridecanethioyldisulfanyl)tridecane-2-sulfinic acid?
1-sulfanylidene-1-(2-sulfinotridecanethioyldisulfanyl)tridecane-2-sulfinic acid has a molecular weight of 619.08 g/mol, XLogP of 10.05, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylidene-1-(2-sulfinotridecanethioyldisulfanyl)tridecane-2-sulfinic acid is sourced from PubChem (CID 174726080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).