2-butyl-2-ethylpropane-1,3-diol;bis(3-sulfanylpropanoic acid)

C15H32O6S2 — CID 87085462

IUPAC2-butyl-2-ethylpropane-1,3-diol;bis(3-sulfanylpropanoic acid)
SMILESCCCCC(CC)(CO)CO.O=C(O)CCS.O=C(O)CCS
InChIInChI=1S/C9H20O2.2C3H6O2S/c1-3-5-6-9(4-2,7-10)8-11;2*4-3(5)1-2-6/h10-11H,3-8H2,1-2H3;2*6H,1-2H2,(H,4,5)
InChIKeyBQLHADWNFAEDNQ-UHFFFAOYSA-N
MW372.55 g/mol
LogP2.34
Rot. Bonds10

About 2-butyl-2-ethylpropane-1,3-diol;bis(3-sulfanylpropanoic acid)

2-butyl-2-ethylpropane-1,3-diol;bis(3-sulfanylpropanoic acid) (PubChem CID 87085462) has the molecular formula C15H32O6S2 and a molecular weight of 372.55 g/mol. Its IUPAC name is 2-butyl-2-ethylpropane-1,3-diol;bis(3-sulfanylpropanoic acid).

Molecular Properties

Compound Name2-butyl-2-ethylpropane-1,3-diol;bis(3-sulfanylpropanoic acid)
PubChem CID87085462
Molecular FormulaC15H32O6S2
Molecular Weight372.55 g/mol
Exact Mass372.16
IUPAC Name2-butyl-2-ethylpropane-1,3-diol;bis(3-sulfanylpropanoic acid)
SMILESCCCCC(CC)(CO)CO.O=C(O)CCS.O=C(O)CCS
InChIInChI=1S/C9H20O2.2C3H6O2S/c1-3-5-6-9(4-2,7-10)8-11;2*4-3(5)1-2-6/h10-11H,3-8H2,1-2H3;2*6H,1-2H2,(H,4,5)
InChIKeyBQLHADWNFAEDNQ-UHFFFAOYSA-N
XLogP2.34
TPSA115.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 52.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-2-ethylpropane-1,3-diol
CID 87084275
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid)
CID 161074725
2-butyl-2-ethylpropane-1,3-diol;octadec-9-enoic acid
CID 173033224
butan-1-ol;bis(3-sulfanylpropanoic acid)
CID 175949702
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid
CID 18692882
docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid
CID 159164096
tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)
CID 162110945
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid
CID 87402381
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid
CID 158561574
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid)
CID 173131245
2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol
CID 157049942
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid
CID 87271774

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-ethylpropane-1,3-diol;bis(3-sulfanylpropanoic acid)?
The IUPAC name of 2-butyl-2-ethylpropane-1,3-diol;bis(3-sulfanylpropanoic acid) (CID 87085462) is 2-butyl-2-ethylpropane-1,3-diol;bis(3-sulfanylpropanoic acid).
What is the SMILES notation for 2-butyl-2-ethylpropane-1,3-diol;bis(3-sulfanylpropanoic acid)?
The canonical SMILES for 2-butyl-2-ethylpropane-1,3-diol;bis(3-sulfanylpropanoic acid) is CCCCC(CC)(CO)CO.O=C(O)CCS.O=C(O)CCS.
What is the InChIKey of 2-butyl-2-ethylpropane-1,3-diol;bis(3-sulfanylpropanoic acid)?
The InChIKey is BQLHADWNFAEDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2.2C3H6O2S/c1-3-5-6-9(4-2,7-10)8-11;2*4-3(5)1-2-6/h10-11H,3-8H2,1-2H3;2*6H,1-2H2,(H,4,5).
What are the key properties of 2-butyl-2-ethylpropane-1,3-diol;bis(3-sulfanylpropanoic acid)?
2-butyl-2-ethylpropane-1,3-diol;bis(3-sulfanylpropanoic acid) has a molecular weight of 372.55 g/mol, XLogP of 2.34, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-ethylpropane-1,3-diol;bis(3-sulfanylpropanoic acid) is sourced from PubChem (CID 87085462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).