4-[hydroxy-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]butan-1-ol

C7H16O4S — CID 90973352

IUPAC4-[hydroxy-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]butan-1-ol
SMILESO=S(O)(=CCCCO)CCCO
InChIInChI=1S/C7H16O4S/c8-4-1-2-6-12(10,11)7-3-5-9/h6,8-9H,1-5,7H2,(H,10,11)
InChIKeyQMRGNTGVMXSHBI-UHFFFAOYSA-N
MW196.27 g/mol
LogP-0.30
Rot. Bonds6

About 4-[hydroxy-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]butan-1-ol

4-[hydroxy-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]butan-1-ol (PubChem CID 90973352) has the molecular formula C7H16O4S and a molecular weight of 196.27 g/mol. Its IUPAC name is 4-[hydroxy-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]butan-1-ol.

Molecular Properties

Compound Name4-[hydroxy-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]butan-1-ol
PubChem CID90973352
Molecular FormulaC7H16O4S
Molecular Weight196.27 g/mol
Exact Mass196.08
IUPAC Name4-[hydroxy-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]butan-1-ol
SMILESO=S(O)(=CCCCO)CCCO
InChIInChI=1S/C7H16O4S/c8-4-1-2-6-12(10,11)7-3-5-9/h6,8-9H,1-5,7H2,(H,10,11)
InChIKeyQMRGNTGVMXSHBI-UHFFFAOYSA-N
XLogP-0.30
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 175797293
CID 175797293
18-hydroxyoctadecane-1-sulfonic acid
CID 22372907
16-hydroxyhexadecane-1-sulfonic acid
CID 19978840
4-(4-hydroxybutylsulfonyl)butan-1-ol
CID 14454817
7-(7-hydroxyheptylsulfonyl)heptan-1-ol
CID 151404373
(Z)-but-2-enedioic acid;4-hydroxybutane-1-sulfonic acid
CID 174906570
sulfo 3-hydroxypropane-1-sulfonate
CID 54434752
calcium bis(3-hydroxypropane-1-sulfonate)
CID 162170471
4-hydroxybutane-1-sulfonamide
CID 21436386
3-(5-aminopentylsulfonyl)propan-1-ol
CID 170915360
5-ethylsulfonylpentan-1-ol
CID 62353355
sodium;3-hydroxypropane-1-sulfonate;hydrate
CID 141444099

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]butan-1-ol?
The IUPAC name of 4-[hydroxy-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]butan-1-ol (CID 90973352) is 4-[hydroxy-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]butan-1-ol.
What is the SMILES notation for 4-[hydroxy-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]butan-1-ol?
The canonical SMILES for 4-[hydroxy-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]butan-1-ol is O=S(O)(=CCCCO)CCCO.
What is the InChIKey of 4-[hydroxy-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]butan-1-ol?
The InChIKey is QMRGNTGVMXSHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4S/c8-4-1-2-6-12(10,11)7-3-5-9/h6,8-9H,1-5,7H2,(H,10,11).
What are the key properties of 4-[hydroxy-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]butan-1-ol?
4-[hydroxy-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]butan-1-ol has a molecular weight of 196.27 g/mol, XLogP of -0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]butan-1-ol is sourced from PubChem (CID 90973352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).