CID 126646561

C8H16NaO2S — CID 126646561

IUPAC—
SMILESO=C(O)CCCCCCCS.[Na]
InChIInChI=1S/C8H16O2S.Na/c9-8(10)6-4-2-1-3-5-7-11;/h11H,1-7H2,(H,9,10);
InChIKeyJCOFWERYOKBKOI-UHFFFAOYSA-N
MW199.27 g/mol
LogP1.96
Rot. Bonds7

About CID 126646561

CID 126646561 (PubChem CID 126646561) has the molecular formula C8H16NaO2S and a molecular weight of 199.27 g/mol.

Molecular Properties

Compound NameCID 126646561
PubChem CID126646561
Molecular FormulaC8H16NaO2S
Molecular Weight199.27 g/mol
Exact Mass199.08
IUPAC Name—
SMILESO=C(O)CCCCCCCS.[Na]
InChIInChI=1S/C8H16O2S.Na/c9-8(10)6-4-2-1-3-5-7-11;/h11H,1-7H2,(H,9,10);
InChIKeyJCOFWERYOKBKOI-UHFFFAOYSA-N
XLogP1.96
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 87932920
CID 87932920
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid)
CID 173129717
gold;4-sulfanylbutanoic acid
CID 146171695
CID 176507879
CID 176507879
(6Z,11Z)-17-sulfanylheptadeca-6,11-dienoic acid
CID 163386050
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
tetradecanedioic acid
CID 13185

Frequently Asked Questions

What is the IUPAC name of CID 126646561?
The IUPAC name of CID 126646561 (CID 126646561) is not available.
What is the SMILES notation for CID 126646561?
The canonical SMILES for CID 126646561 is O=C(O)CCCCCCCS.[Na].
What is the InChIKey of CID 126646561?
The InChIKey is JCOFWERYOKBKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S.Na/c9-8(10)6-4-2-1-3-5-7-11;/h11H,1-7H2,(H,9,10);.
What are the key properties of CID 126646561?
CID 126646561 has a molecular weight of 199.27 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 126646561 is sourced from PubChem (CID 126646561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).