4-propan-2-yloxy-1-sulfanylbutan-2-one

C7H14O2S — CID 158803433

IUPAC4-propan-2-yloxy-1-sulfanylbutan-2-one
SMILESCC(C)OCCC(=O)CS
InChIInChI=1S/C7H14O2S/c1-6(2)9-4-3-7(8)5-10/h6,10H,3-5H2,1-2H3
InChIKeyVHXOTHCYVWYMKF-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.30
Rot. Bonds5

About 4-propan-2-yloxy-1-sulfanylbutan-2-one

4-propan-2-yloxy-1-sulfanylbutan-2-one (PubChem CID 158803433) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 4-propan-2-yloxy-1-sulfanylbutan-2-one.

Molecular Properties

Compound Name4-propan-2-yloxy-1-sulfanylbutan-2-one
PubChem CID158803433
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name4-propan-2-yloxy-1-sulfanylbutan-2-one
SMILESCC(C)OCCC(=O)CS
InChIInChI=1S/C7H14O2S/c1-6(2)9-4-3-7(8)5-10/h6,10H,3-5H2,1-2H3
InChIKeyVHXOTHCYVWYMKF-UHFFFAOYSA-N
XLogP1.30
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-propan-2-yloxybutan-2-one
CID 15016566
6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one
CID 148918739
6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane
CID 162169211
methyl 3-propan-2-yloxypropanoate
CID 18469515
acetyl 3-propan-2-yloxypropanoate
CID 141070791
4-methyl-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one
CID 176650799
1-phenoxy-4-propan-2-yloxybutan-2-one
CID 115001458
1-(2-methylpropoxy)-6-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]hexan-3-one
CID 161342010
4-propan-2-yloxy-1-thiophen-2-ylbutan-2-one
CID 115001827
4-methyl-1-(2-propan-2-yloxyethylamino)pentan-3-one
CID 134214874
N-methyl-N-(2-methylpropyl)-3-propan-2-yloxypropanamide
CID 164715630
3-[2-(2-propan-2-yloxyethoxy)ethoxy]propanoic acid
CID 87458033

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxy-1-sulfanylbutan-2-one?
The IUPAC name of 4-propan-2-yloxy-1-sulfanylbutan-2-one (CID 158803433) is 4-propan-2-yloxy-1-sulfanylbutan-2-one.
What is the SMILES notation for 4-propan-2-yloxy-1-sulfanylbutan-2-one?
The canonical SMILES for 4-propan-2-yloxy-1-sulfanylbutan-2-one is CC(C)OCCC(=O)CS.
What is the InChIKey of 4-propan-2-yloxy-1-sulfanylbutan-2-one?
The InChIKey is VHXOTHCYVWYMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-6(2)9-4-3-7(8)5-10/h6,10H,3-5H2,1-2H3.
What are the key properties of 4-propan-2-yloxy-1-sulfanylbutan-2-one?
4-propan-2-yloxy-1-sulfanylbutan-2-one has a molecular weight of 162.25 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxy-1-sulfanylbutan-2-one is sourced from PubChem (CID 158803433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).