CID 173397805

C27H54O6S6Sb — CID 173397805

IUPAC—
SMILESCCCCSCCOC(=O)CCS.CCCCSCCOC(=O)CCS.CCCCSCCOC(=O)CCS.[Sb]
InChIInChI=1S/3C9H18O2S2.Sb/c3*1-2-3-7-13-8-5-11-9(10)4-6-12;/h3*12H,2-8H2,1H3;
InChIKeyKGLNASIADRMUQL-UHFFFAOYSA-N
MW788.88 g/mol
LogP6.77
Rot. Bonds24

About CID 173397805

CID 173397805 (PubChem CID 173397805) has the molecular formula C27H54O6S6Sb and a molecular weight of 788.88 g/mol.

Molecular Properties

Compound NameCID 173397805
PubChem CID173397805
Molecular FormulaC27H54O6S6Sb
Molecular Weight788.88 g/mol
Exact Mass787.13
IUPAC Name—
SMILESCCCCSCCOC(=O)CCS.CCCCSCCOC(=O)CCS.CCCCSCCOC(=O)CCS.[Sb]
InChIInChI=1S/3C9H18O2S2.Sb/c3*1-2-3-7-13-8-5-11-9(10)4-6-12;/h3*12H,2-8H2,1H3;
InChIKeyKGLNASIADRMUQL-UHFFFAOYSA-N
XLogP6.77
TPSA78.90 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.88
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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bis(butyl 3-sulfanylpropanoate);zinc
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hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
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butyl 3-decylsulfanylpropanoate
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2-[3-[3-carbamoyl-5-[2-(2-hexanoyloxyethylsulfanyl)ethoxy]phenoxy]propylsulfanyl]ethyl hexanoate
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propanoic acid;tridecyl 3-sulfanylpropanoate
CID 174692196
CID 173301944
CID 173301944
CID 173463480
CID 173463480
2-(2-nitrooxyethylsulfanyl)ethyl hexanoate
CID 143381481
3-sulfanylpropyl 3-sulfanylpropanoate
CID 54539793
trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium
CID 168758094
[2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 101353625

Frequently Asked Questions

What is the IUPAC name of CID 173397805?
The IUPAC name of CID 173397805 (CID 173397805) is not available.
What is the SMILES notation for CID 173397805?
The canonical SMILES for CID 173397805 is CCCCSCCOC(=O)CCS.CCCCSCCOC(=O)CCS.CCCCSCCOC(=O)CCS.[Sb].
What is the InChIKey of CID 173397805?
The InChIKey is KGLNASIADRMUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H18O2S2.Sb/c3*1-2-3-7-13-8-5-11-9(10)4-6-12;/h3*12H,2-8H2,1H3;.
What are the key properties of CID 173397805?
CID 173397805 has a molecular weight of 788.88 g/mol, XLogP of 6.77, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173397805 is sourced from PubChem (CID 173397805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).