butylidene-hydroxy-oxo-propan-2-yl-λ6-sulfane

C7H16O2S — CID 57100343

IUPACbutylidene-hydroxy-oxo-propan-2-yl-λ6-sulfane
SMILESCCCC=S(=O)(O)C(C)C
InChIInChI=1S/C7H16O2S/c1-4-5-6-10(8,9)7(2)3/h6-7H,4-5H2,1-3H3,(H,8,9)
InChIKeyYXNQDOOCVHEEKV-UHFFFAOYSA-N
MW164.27 g/mol
LogP1.75
Rot. Bonds3

About butylidene-hydroxy-oxo-propan-2-yl-λ6-sulfane

butylidene-hydroxy-oxo-propan-2-yl-λ6-sulfane (PubChem CID 57100343) has the molecular formula C7H16O2S and a molecular weight of 164.27 g/mol. Its IUPAC name is butylidene-hydroxy-oxo-propan-2-yl-λ6-sulfane.

Molecular Properties

Compound Namebutylidene-hydroxy-oxo-propan-2-yl-λ6-sulfane
PubChem CID57100343
Molecular FormulaC7H16O2S
Molecular Weight164.27 g/mol
Exact Mass164.09
IUPAC Namebutylidene-hydroxy-oxo-propan-2-yl-λ6-sulfane
SMILESCCCC=S(=O)(O)C(C)C
InChIInChI=1S/C7H16O2S/c1-4-5-6-10(8,9)7(2)3/h6-7H,4-5H2,1-3H3,(H,8,9)
InChIKeyYXNQDOOCVHEEKV-UHFFFAOYSA-N
XLogP1.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

sulfuric acid;triethyl(methyl)phosphanium
CID 174902291
butan-2-ol;sulfurothioic O-acid
CID 175241517
sulfuric acid;tetramethylphosphanium
CID 87132357
sodium propane-2-sulfonic acid
CID 23363435
butane;sulfuric acid;zinc
CID 175431012
heptane;propan-2-ol;sulfuric acid
CID 87329461
propane-1,2-diol;sulfuric acid
CID 87528272
propane-1,2-diol;sulfuric acid
CID 173459589
1-(amino-butylidene-oxo-λ6-sulfanyl)butane
CID 54018151
oct-4-ene-4-sulfonic acid
CID 54258597
pent-1-ene;propane-1-sulfonic acid
CID 158327095
4,6-dipropylnonane-5,5-disulfonic acid
CID 89439471

Frequently Asked Questions

What is the IUPAC name of butylidene-hydroxy-oxo-propan-2-yl-λ6-sulfane?
The IUPAC name of butylidene-hydroxy-oxo-propan-2-yl-λ6-sulfane (CID 57100343) is butylidene-hydroxy-oxo-propan-2-yl-λ6-sulfane.
What is the SMILES notation for butylidene-hydroxy-oxo-propan-2-yl-λ6-sulfane?
The canonical SMILES for butylidene-hydroxy-oxo-propan-2-yl-λ6-sulfane is CCCC=S(=O)(O)C(C)C.
What is the InChIKey of butylidene-hydroxy-oxo-propan-2-yl-λ6-sulfane?
The InChIKey is YXNQDOOCVHEEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S/c1-4-5-6-10(8,9)7(2)3/h6-7H,4-5H2,1-3H3,(H,8,9).
What are the key properties of butylidene-hydroxy-oxo-propan-2-yl-λ6-sulfane?
butylidene-hydroxy-oxo-propan-2-yl-λ6-sulfane has a molecular weight of 164.27 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butylidene-hydroxy-oxo-propan-2-yl-λ6-sulfane is sourced from PubChem (CID 57100343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).