butan-2-yloxy-hydroxy-methylidene-oxo-λ6-sulfane

C5H12O3S — CID 148794002

IUPACbutan-2-yloxy-hydroxy-methylidene-oxo-λ6-sulfane
SMILESC=S(=O)(O)OC(C)CC
InChIInChI=1S/C5H12O3S/c1-4-5(2)8-9(3,6)7/h5H,3-4H2,1-2H3,(H,6,7)
InChIKeyOMSVCKKDKLUFDP-UHFFFAOYSA-N
MW152.21 g/mol
LogP0.91
Rot. Bonds3

About butan-2-yloxy-hydroxy-methylidene-oxo-λ6-sulfane

butan-2-yloxy-hydroxy-methylidene-oxo-λ6-sulfane (PubChem CID 148794002) has the molecular formula C5H12O3S and a molecular weight of 152.21 g/mol. Its IUPAC name is butan-2-yloxy-hydroxy-methylidene-oxo-λ6-sulfane.

Molecular Properties

Compound Namebutan-2-yloxy-hydroxy-methylidene-oxo-λ6-sulfane
PubChem CID148794002
Molecular FormulaC5H12O3S
Molecular Weight152.21 g/mol
Exact Mass152.05
IUPAC Namebutan-2-yloxy-hydroxy-methylidene-oxo-λ6-sulfane
SMILESC=S(=O)(O)OC(C)CC
InChIInChI=1S/C5H12O3S/c1-4-5(2)8-9(3,6)7/h5H,3-4H2,1-2H3,(H,6,7)
InChIKeyOMSVCKKDKLUFDP-UHFFFAOYSA-N
XLogP0.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.21
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sulfuric acid;triethyl(methyl)phosphanium
CID 174902291
butan-2-yl tert-butyl sulfate
CID 88545574
pentan-2-yl hydrogen sulfate
CID 23335662
butan-2-yl 2-aminoacetate;sulfuric acid
CID 175046823
(4S)-4-methylhexane-3-sulfonic acid
CID 118543691
4-methylhexane-3-sulfonic acid
CID 175310277
(2R)-butane-2-sulfonic acid
CID 46398806
butan-2-yl cyclohexanesulfonate
CID 22436780
4-butan-2-yloxybutane-1-sulfonic acid
CID 90852132
2-[2-[2-[2-[2-(2-butan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid
CID 87748726
pent-1-en-3-yl hydrogen sulfate
CID 87155299
propan-2-yl hydrogen sulfate;triethyl(methyl)azanium
CID 174759318

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-hydroxy-methylidene-oxo-λ6-sulfane?
The IUPAC name of butan-2-yloxy-hydroxy-methylidene-oxo-λ6-sulfane (CID 148794002) is butan-2-yloxy-hydroxy-methylidene-oxo-λ6-sulfane.
What is the SMILES notation for butan-2-yloxy-hydroxy-methylidene-oxo-λ6-sulfane?
The canonical SMILES for butan-2-yloxy-hydroxy-methylidene-oxo-λ6-sulfane is C=S(=O)(O)OC(C)CC.
What is the InChIKey of butan-2-yloxy-hydroxy-methylidene-oxo-λ6-sulfane?
The InChIKey is OMSVCKKDKLUFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S/c1-4-5(2)8-9(3,6)7/h5H,3-4H2,1-2H3,(H,6,7).
What are the key properties of butan-2-yloxy-hydroxy-methylidene-oxo-λ6-sulfane?
butan-2-yloxy-hydroxy-methylidene-oxo-λ6-sulfane has a molecular weight of 152.21 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-hydroxy-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 148794002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).