butane-1,1-diol;bis(2-methyl-3-sulfanylpropanoic acid)

C12H26O6S2 — CID 87142167

IUPACbutane-1,1-diol;bis(2-methyl-3-sulfanylpropanoic acid)
SMILESCC(CS)C(=O)O.CC(CS)C(=O)O.CCCC(O)O
InChIInChI=1S/2C4H8O2S.C4H10O2/c2*1-3(2-7)4(5)6;1-2-3-4(5)6/h2*3,7H,2H2,1H3,(H,5,6);4-6H,2-3H2,1H3
InChIKeyCRCWRCVJFDOMNN-UHFFFAOYSA-N
MW330.47 g/mol
LogP1.37
Rot. Bonds6

About butane-1,1-diol;bis(2-methyl-3-sulfanylpropanoic acid)

butane-1,1-diol;bis(2-methyl-3-sulfanylpropanoic acid) (PubChem CID 87142167) has the molecular formula C12H26O6S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is butane-1,1-diol;bis(2-methyl-3-sulfanylpropanoic acid).

Molecular Properties

Compound Namebutane-1,1-diol;bis(2-methyl-3-sulfanylpropanoic acid)
PubChem CID87142167
Molecular FormulaC12H26O6S2
Molecular Weight330.47 g/mol
Exact Mass330.12
IUPAC Namebutane-1,1-diol;bis(2-methyl-3-sulfanylpropanoic acid)
SMILESCC(CS)C(=O)O.CC(CS)C(=O)O.CCCC(O)O
InChIInChI=1S/2C4H8O2S.C4H10O2/c2*1-3(2-7)4(5)6;1-2-3-4(5)6/h2*3,7H,2H2,1H3,(H,5,6);4-6H,2-3H2,1H3
InChIKeyCRCWRCVJFDOMNN-UHFFFAOYSA-N
XLogP1.37
TPSA115.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 51.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

butane-1,1-diol;carbonic acid
CID 88634618
bis(butane-1,1-diol);oxalic acid
CID 158734382
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-methyl-3-sulfanylpropanoic acid)
CID 173032701
2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyl-3-sulfanylpropanoic acid
CID 159577471
butanedioic acid;butane-1,1-diol;2-hydroxypropanoic acid
CID 175297548
CID 159174397
CID 159174397
butane-1,1-diol;oxotin
CID 175410549
acetic acid;butane-1,1-diol;2-propan-2-yloxypropane
CID 174636882
butane;butane-1,1-diol
CID 87427051
butane-1,1-diol;hydrate
CID 87459661
bis(butane-1,1-diol);dihydrochloride
CID 173010024
butane-1,1-diol;bis(3-methyl-3-sulfanylbutanoic acid)
CID 174211945

Frequently Asked Questions

What is the IUPAC name of butane-1,1-diol;bis(2-methyl-3-sulfanylpropanoic acid)?
The IUPAC name of butane-1,1-diol;bis(2-methyl-3-sulfanylpropanoic acid) (CID 87142167) is butane-1,1-diol;bis(2-methyl-3-sulfanylpropanoic acid).
What is the SMILES notation for butane-1,1-diol;bis(2-methyl-3-sulfanylpropanoic acid)?
The canonical SMILES for butane-1,1-diol;bis(2-methyl-3-sulfanylpropanoic acid) is CC(CS)C(=O)O.CC(CS)C(=O)O.CCCC(O)O.
What is the InChIKey of butane-1,1-diol;bis(2-methyl-3-sulfanylpropanoic acid)?
The InChIKey is CRCWRCVJFDOMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H8O2S.C4H10O2/c2*1-3(2-7)4(5)6;1-2-3-4(5)6/h2*3,7H,2H2,1H3,(H,5,6);4-6H,2-3H2,1H3.
What are the key properties of butane-1,1-diol;bis(2-methyl-3-sulfanylpropanoic acid)?
butane-1,1-diol;bis(2-methyl-3-sulfanylpropanoic acid) has a molecular weight of 330.47 g/mol, XLogP of 1.37, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;bis(2-methyl-3-sulfanylpropanoic acid) is sourced from PubChem (CID 87142167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).