2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-sulfanylbutanoic acid)

C21H44O12S4 — CID 161209381

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-sulfanylbutanoic acid)
SMILESO=C(O)CCCS.O=C(O)CCCS.O=C(O)CCCS.O=C(O)CCCS.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.4C4H8O2S/c6-1-5(2-7,3-8)4-9;4*5-4(6)2-1-3-7/h6-9H,1-4H2;4*7H,1-3H2,(H,5,6)
InChIKeyUWALQKBWFPKIHX-UHFFFAOYSA-N
MW616.84 g/mol
LogP1.07
Rot. Bonds16

About 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-sulfanylbutanoic acid)

2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-sulfanylbutanoic acid) (PubChem CID 161209381) has the molecular formula C21H44O12S4 and a molecular weight of 616.84 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-sulfanylbutanoic acid).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-sulfanylbutanoic acid)
PubChem CID161209381
Molecular FormulaC21H44O12S4
Molecular Weight616.84 g/mol
Exact Mass616.17
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-sulfanylbutanoic acid)
SMILESO=C(O)CCCS.O=C(O)CCCS.O=C(O)CCCS.O=C(O)CCCS.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.4C4H8O2S/c6-1-5(2-7,3-8)4-9;4*5-4(6)2-1-3-7/h6-9H,1-4H2;4*7H,1-3H2,(H,5,6)
InChIKeyUWALQKBWFPKIHX-UHFFFAOYSA-N
XLogP1.07
TPSA230.12 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.84
LogP ≤ 51.07
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid)
CID 173129717
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid)
CID 161074725
gold;4-sulfanylbutanoic acid
CID 146171695
2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid)
CID 161360029
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid)
CID 173039595
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
4-hydroxy-3,3-bis(hydroxymethyl)butanoic acid;3-sulfanylpropanoic acid
CID 162054607
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
33-sulfanyltritriacontanoic acid
CID 87682826
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid
CID 160622558

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-sulfanylbutanoic acid)?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-sulfanylbutanoic acid) (CID 161209381) is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-sulfanylbutanoic acid).
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-sulfanylbutanoic acid)?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-sulfanylbutanoic acid) is O=C(O)CCCS.O=C(O)CCCS.O=C(O)CCCS.O=C(O)CCCS.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-sulfanylbutanoic acid)?
The InChIKey is UWALQKBWFPKIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.4C4H8O2S/c6-1-5(2-7,3-8)4-9;4*5-4(6)2-1-3-7/h6-9H,1-4H2;4*7H,1-3H2,(H,5,6).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-sulfanylbutanoic acid)?
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-sulfanylbutanoic acid) has a molecular weight of 616.84 g/mol, XLogP of 1.07, 16 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-sulfanylbutanoic acid) is sourced from PubChem (CID 161209381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).