CID 6330830

C14H30NaO4S6 — CID 6330830

IUPAC—
SMILESO=S(O)CCCCCSSCCCCSSCCCCCS(=O)O.[Na]
InChIInChI=1S/C14H30O4S6.Na/c15-23(16)13-7-1-3-9-19-21-11-5-6-12-22-20-10-4-2-8-14-24(17)18;/h1-14H2,(H,15,16)(H,17,18);
InChIKeyIUZJFDOKGVDRPJ-UHFFFAOYSA-N
MW477.78 g/mol
LogP4.93
Rot. Bonds19

About CID 6330830

CID 6330830 (PubChem CID 6330830) has the molecular formula C14H30NaO4S6 and a molecular weight of 477.78 g/mol.

Molecular Properties

Compound NameCID 6330830
PubChem CID6330830
Molecular FormulaC14H30NaO4S6
Molecular Weight477.78 g/mol
Exact Mass477.04
IUPAC Name—
SMILESO=S(O)CCCCCSSCCCCSSCCCCCS(=O)O.[Na]
InChIInChI=1S/C14H30O4S6.Na/c15-23(16)13-7-1-3-9-19-21-11-5-6-12-22-20-10-4-2-8-14-24(17)18;/h1-14H2,(H,15,16)(H,17,18);
InChIKeyIUZJFDOKGVDRPJ-UHFFFAOYSA-N
XLogP4.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.78
LogP ≤ 54.93
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'}

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Related Compounds

8-chlorooctane-1-sulfinic acid
CID 91187177
pentadecane-1-sulfinic acid
CID 20739365
4-[2-(4-sulfinobutylsulfanylsulfonyl)ethylsulfonylsulfanyl]butane-1-sulfinic acid
CID 121284672
4-sulfanylbutane-1-sulfinic acid
CID 12725657
sodium;hexane-1-sulfinic acid;hydride
CID 173414906
ethane-1,2-disulfinic acid
CID 15180980
4-cyanobutane-1-sulfinic acid
CID 91036742
CID 172839515
CID 172839515
7-methoxy-7-oxoheptane-1-sulfinic acid
CID 57101482
(Z)-octadec-9-ene-1-sulfinic acid
CID 162512733
12-(12-phosphonododecyldisulfanyl)dodecylphosphonic acid
CID 121235679
1-nitro-5-(5-nitropentyldisulfanyl)pentane
CID 118366802

Frequently Asked Questions

What is the IUPAC name of CID 6330830?
The IUPAC name of CID 6330830 (CID 6330830) is not available.
What is the SMILES notation for CID 6330830?
The canonical SMILES for CID 6330830 is O=S(O)CCCCCSSCCCCSSCCCCCS(=O)O.[Na].
What is the InChIKey of CID 6330830?
The InChIKey is IUZJFDOKGVDRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4S6.Na/c15-23(16)13-7-1-3-9-19-21-11-5-6-12-22-20-10-4-2-8-14-24(17)18;/h1-14H2,(H,15,16)(H,17,18);.
What are the key properties of CID 6330830?
CID 6330830 has a molecular weight of 477.78 g/mol, XLogP of 4.93, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6330830 is sourced from PubChem (CID 6330830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).