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

C14H30O6S2 — CID 174211945

IUPACbutane-1,1-diol;bis(3-methyl-3-sulfanylbutanoic acid)
SMILESCC(C)(S)CC(=O)O.CC(C)(S)CC(=O)O.CCCC(O)O
InChIInChI=1S/2C5H10O2S.C4H10O2/c2*1-5(2,8)3-4(6)7;1-2-3-4(5)6/h2*8H,3H2,1-2H3,(H,6,7);4-6H,2-3H2,1H3
InChIKeyKMFJFPQWCBKNTP-UHFFFAOYSA-N
MW358.52 g/mol
LogP2.44
Rot. Bonds6

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

butane-1,1-diol;bis(3-methyl-3-sulfanylbutanoic acid) (PubChem CID 174211945) has the molecular formula C14H30O6S2 and a molecular weight of 358.52 g/mol. Its IUPAC name is butane-1,1-diol;bis(3-methyl-3-sulfanylbutanoic acid).

Molecular Properties

Compound Namebutane-1,1-diol;bis(3-methyl-3-sulfanylbutanoic acid)
PubChem CID174211945
Molecular FormulaC14H30O6S2
Molecular Weight358.52 g/mol
Exact Mass358.15
IUPAC Namebutane-1,1-diol;bis(3-methyl-3-sulfanylbutanoic acid)
SMILESCC(C)(S)CC(=O)O.CC(C)(S)CC(=O)O.CCCC(O)O
InChIInChI=1S/2C5H10O2S.C4H10O2/c2*1-5(2,8)3-4(6)7;1-2-3-4(5)6/h2*8H,3H2,1-2H3,(H,6,7);4-6H,2-3H2,1H3
InChIKeyKMFJFPQWCBKNTP-UHFFFAOYSA-N
XLogP2.44
TPSA115.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 52.44
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'}

Analyze butane-1,1-diol;bis(3-methyl-3-sulfanylbutanoic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butane-1,1-diol;bis(3-methyl-3-sulfanylbutanoic acid)?
The IUPAC name of butane-1,1-diol;bis(3-methyl-3-sulfanylbutanoic acid) (CID 174211945) is butane-1,1-diol;bis(3-methyl-3-sulfanylbutanoic acid).
What is the SMILES notation for butane-1,1-diol;bis(3-methyl-3-sulfanylbutanoic acid)?
The canonical SMILES for butane-1,1-diol;bis(3-methyl-3-sulfanylbutanoic acid) is CC(C)(S)CC(=O)O.CC(C)(S)CC(=O)O.CCCC(O)O.
What is the InChIKey of butane-1,1-diol;bis(3-methyl-3-sulfanylbutanoic acid)?
The InChIKey is KMFJFPQWCBKNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H10O2S.C4H10O2/c2*1-5(2,8)3-4(6)7;1-2-3-4(5)6/h2*8H,3H2,1-2H3,(H,6,7);4-6H,2-3H2,1H3.
What are the key properties of butane-1,1-diol;bis(3-methyl-3-sulfanylbutanoic acid)?
butane-1,1-diol;bis(3-methyl-3-sulfanylbutanoic acid) has a molecular weight of 358.52 g/mol, XLogP of 2.44, 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(3-methyl-3-sulfanylbutanoic acid) is sourced from PubChem (CID 174211945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).