bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid

C19H42O9S — CID 121377184

IUPACbis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid
SMILESCCCCCCCCC(=O)S.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/C9H18OS.2C5H12O4/c1-2-3-4-5-6-7-8-9(10)11;2*6-1-5(2-7,3-8)4-9/h2-8H2,1H3,(H,10,11);2*6-9H,1-4H2
InChIKeyAQOYTIRAGHVGBM-UHFFFAOYSA-N
MW446.60 g/mol
LogP-0.92
Rot. Bonds15

About bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid (PubChem CID 121377184) has the molecular formula C19H42O9S and a molecular weight of 446.60 g/mol. Its IUPAC name is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid.

Molecular Properties

Compound Namebis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid
PubChem CID121377184
Molecular FormulaC19H42O9S
Molecular Weight446.60 g/mol
Exact Mass446.25
IUPAC Namebis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid
SMILESCCCCCCCCC(=O)S.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/C9H18OS.2C5H12O4/c1-2-3-4-5-6-7-8-9(10)11;2*6-1-5(2-7,3-8)4-9/h2-8H2,1H3,(H,10,11);2*6-9H,1-4H2
InChIKeyAQOYTIRAGHVGBM-UHFFFAOYSA-N
XLogP-0.92
TPSA178.91 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 5-0.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methane;pentadecanethioic S-acid
CID 174749462
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid)
CID 87424714
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecanoic acid)
CID 86746601
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid
CID 160622558
azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid
CID 172688556
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid
CID 87271774
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid)
CID 173131245
2,2-bis(hydroxymethyl)propane-1,3-diol;hexadecanoyl octadecanoate
CID 175019515
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-methylpentadecanethioic S-acid)
CID 173353011
(Z)-hexadec-9-enethioic S-acid
CID 121337660
tetrakis(2,2-dimethylpropane-1,1-diol);bis(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid);nonadecanethioic S-acid
CID 173452305
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);heptanethioic S-acid
CID 173394057

Frequently Asked Questions

What is the IUPAC name of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid?
The IUPAC name of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid (CID 121377184) is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid.
What is the SMILES notation for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid?
The canonical SMILES for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid is CCCCCCCCC(=O)S.OCC(CO)(CO)CO.OCC(CO)(CO)CO.
What is the InChIKey of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid?
The InChIKey is AQOYTIRAGHVGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS.2C5H12O4/c1-2-3-4-5-6-7-8-9(10)11;2*6-1-5(2-7,3-8)4-9/h2-8H2,1H3,(H,10,11);2*6-9H,1-4H2.
What are the key properties of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid?
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid has a molecular weight of 446.60 g/mol, XLogP of -0.92, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid is sourced from PubChem (CID 121377184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).