2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-sulfanylpentanoic acid)

C20H42O10S3 — CID 173022435

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-sulfanylpentanoic acid)
SMILESCCC(S)CC(=O)O.CCC(S)CC(=O)O.CCC(S)CC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.3C5H10O2S/c6-1-5(2-7,3-8)4-9;3*1-2-4(8)3-5(6)7/h6-9H,1-4H2;3*4,8H,2-3H2,1H3,(H,6,7)
InChIKeyICAKXTVRLYFPIB-UHFFFAOYSA-N
MW538.75 g/mol
LogP1.45
Rot. Bonds13

About 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-sulfanylpentanoic acid)

2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-sulfanylpentanoic acid) (PubChem CID 173022435) has the molecular formula C20H42O10S3 and a molecular weight of 538.75 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-sulfanylpentanoic acid).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-sulfanylpentanoic acid)
PubChem CID173022435
Molecular FormulaC20H42O10S3
Molecular Weight538.75 g/mol
Exact Mass538.19
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-sulfanylpentanoic acid)
SMILESCCC(S)CC(=O)O.CCC(S)CC(=O)O.CCC(S)CC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.3C5H10O2S/c6-1-5(2-7,3-8)4-9;3*1-2-4(8)3-5(6)7/h6-9H,1-4H2;3*4,8H,2-3H2,1H3,(H,6,7)
InChIKeyICAKXTVRLYFPIB-UHFFFAOYSA-N
XLogP1.45
TPSA192.82 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.75
LogP ≤ 51.45
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(3-sulfanylpentanoic acid)
CID 173032700
2,2-bis(hydroxymethyl)propane-1,3-diol;3-hydroxybutanoic acid
CID 174844775
3-sulfanylhenicosanoic acid
CID 57128835
2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid
CID 87122527
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid)
CID 53442619
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid)
CID 173131245
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid
CID 87271774
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid)
CID 159954799
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid
CID 160622558
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

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-sulfanylpentanoic acid)?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-sulfanylpentanoic acid) (CID 173022435) is 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-sulfanylpentanoic acid).
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-sulfanylpentanoic acid)?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-sulfanylpentanoic acid) is CCC(S)CC(=O)O.CCC(S)CC(=O)O.CCC(S)CC(=O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-sulfanylpentanoic acid)?
The InChIKey is ICAKXTVRLYFPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.3C5H10O2S/c6-1-5(2-7,3-8)4-9;3*1-2-4(8)3-5(6)7/h6-9H,1-4H2;3*4,8H,2-3H2,1H3,(H,6,7).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-sulfanylpentanoic acid)?
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-sulfanylpentanoic acid) has a molecular weight of 538.75 g/mol, XLogP of 1.45, 13 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-sulfanylpentanoic acid) is sourced from PubChem (CID 173022435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).