4-(sulfanylmethyl)oxan-2-one

C6H10O2S — CID 156711124

IUPAC4-(sulfanylmethyl)oxan-2-one
SMILESO=C1CC(CS)CCO1
InChIInChI=1S/C6H10O2S/c7-6-3-5(4-9)1-2-8-6/h5,9H,1-4H2
InChIKeyJOBFBHDKVONCKN-UHFFFAOYSA-N
MW146.21 g/mol
LogP0.87
Rot. Bonds1

About 4-(sulfanylmethyl)oxan-2-one

4-(sulfanylmethyl)oxan-2-one (PubChem CID 156711124) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 4-(sulfanylmethyl)oxan-2-one.

Molecular Properties

Compound Name4-(sulfanylmethyl)oxan-2-one
PubChem CID156711124
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name4-(sulfanylmethyl)oxan-2-one
SMILESO=C1CC(CS)CCO1
InChIInChI=1S/C6H10O2S/c7-6-3-5(4-9)1-2-8-6/h5,9H,1-4H2
InChIKeyJOBFBHDKVONCKN-UHFFFAOYSA-N
XLogP0.87
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 50.87
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

4-prop-2-enyloxan-2-one
CID 10558704
3-(2-oxooxan-4-yl)propanoic acid
CID 177019128
1,8-bis(2-oxooxan-4-yl)octane-3,6-dione
CID 23431446
(4R)-4-(3-methylbut-3-enyl)oxan-2-one
CID 102135669
5-ethyloxepan-2-one
CID 11446392
4-cyclopentyloxan-2-one
CID 83816062
4-ethenyloxan-2-one
CID 543133
2-oxooxane-4-carboxylic acid
CID 69173486
(4R)-4-(azetidin-3-yl)oxan-2-one
CID 86336140
(5R)-5-butyloxepan-2-one
CID 71354172
(5S)-5-butyloxepan-2-one
CID 100982091
4-(azetidin-3-yl)oxan-2-one;hydrochloride
CID 75464900

Frequently Asked Questions

What is the IUPAC name of 4-(sulfanylmethyl)oxan-2-one?
The IUPAC name of 4-(sulfanylmethyl)oxan-2-one (CID 156711124) is 4-(sulfanylmethyl)oxan-2-one.
What is the SMILES notation for 4-(sulfanylmethyl)oxan-2-one?
The canonical SMILES for 4-(sulfanylmethyl)oxan-2-one is O=C1CC(CS)CCO1.
What is the InChIKey of 4-(sulfanylmethyl)oxan-2-one?
The InChIKey is JOBFBHDKVONCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c7-6-3-5(4-9)1-2-8-6/h5,9H,1-4H2.
What are the key properties of 4-(sulfanylmethyl)oxan-2-one?
4-(sulfanylmethyl)oxan-2-one has a molecular weight of 146.21 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(sulfanylmethyl)oxan-2-one is sourced from PubChem (CID 156711124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).