butan-1-ol;bis(3-sulfanylpropanoic acid)

C10H22O5S2 — CID 175949702

IUPACbutan-1-ol;bis(3-sulfanylpropanoic acid)
SMILESCCCCO.O=C(O)CCS.O=C(O)CCS
InChIInChI=1S/C4H10O.2C3H6O2S/c1-2-3-4-5;2*4-3(5)1-2-6/h5H,2-4H2,1H3;2*6H,1-2H2,(H,4,5)
InChIKeyPUQWFHOCRQLWQG-UHFFFAOYSA-N
MW286.41 g/mol
LogP1.56
Rot. Bonds6

About butan-1-ol;bis(3-sulfanylpropanoic acid)

butan-1-ol;bis(3-sulfanylpropanoic acid) (PubChem CID 175949702) has the molecular formula C10H22O5S2 and a molecular weight of 286.41 g/mol. Its IUPAC name is butan-1-ol;bis(3-sulfanylpropanoic acid).

Molecular Properties

Compound Namebutan-1-ol;bis(3-sulfanylpropanoic acid)
PubChem CID175949702
Molecular FormulaC10H22O5S2
Molecular Weight286.41 g/mol
Exact Mass286.09
IUPAC Namebutan-1-ol;bis(3-sulfanylpropanoic acid)
SMILESCCCCO.O=C(O)CCS.O=C(O)CCS
InChIInChI=1S/C4H10O.2C3H6O2S/c1-2-3-4-5;2*4-3(5)1-2-6/h5H,2-4H2,1H3;2*6H,1-2H2,(H,4,5)
InChIKeyPUQWFHOCRQLWQG-UHFFFAOYSA-N
XLogP1.56
TPSA94.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butan-1-ol;decanedioic acid
CID 174423562
butan-1-ol;4-oxopentanoic acid
CID 175236789
butan-1-ol;octadecanoic acid;zirconium
CID 141168170
butanedioic acid;octadecan-1-ol
CID 174509049
butanoic acid;butan-1-ol;pentanoic acid;pentan-1-ol
CID 161057426
azane;butan-1-ol;2-hydroxyacetic acid
CID 173398964
butane-1,4-diol;butanoic acid
CID 86642179
butan-1-ol;propanedioic acid
CID 174602760
pentanoic acid;propan-1-ol
CID 87061359
2-butyl-2-ethylpropane-1,3-diol;bis(3-sulfanylpropanoic acid)
CID 87085462
dodecane-1,12-diol;dodecanoic acid
CID 87364102
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;bis(3-sulfanylpropanoic acid)?
The IUPAC name of butan-1-ol;bis(3-sulfanylpropanoic acid) (CID 175949702) is butan-1-ol;bis(3-sulfanylpropanoic acid).
What is the SMILES notation for butan-1-ol;bis(3-sulfanylpropanoic acid)?
The canonical SMILES for butan-1-ol;bis(3-sulfanylpropanoic acid) is CCCCO.O=C(O)CCS.O=C(O)CCS.
What is the InChIKey of butan-1-ol;bis(3-sulfanylpropanoic acid)?
The InChIKey is PUQWFHOCRQLWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.2C3H6O2S/c1-2-3-4-5;2*4-3(5)1-2-6/h5H,2-4H2,1H3;2*6H,1-2H2,(H,4,5).
What are the key properties of butan-1-ol;bis(3-sulfanylpropanoic acid)?
butan-1-ol;bis(3-sulfanylpropanoic acid) has a molecular weight of 286.41 g/mol, XLogP of 1.56, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;bis(3-sulfanylpropanoic acid) is sourced from PubChem (CID 175949702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).