(3S)-3-(butylsulfonylmethyl)-2,3-dihydrochromen-4-one

C14H18O4S — CID 164665785

IUPAC(3S)-3-(butylsulfonylmethyl)-2,3-dihydrochromen-4-one
SMILESCCCCS(=O)(=O)C[C@H]1COc2ccccc2C1=O
InChIInChI=1S/C14H18O4S/c1-2-3-8-19(16,17)10-11-9-18-13-7-5-4-6-12(13)14(11)15/h4-7,11H,2-3,8-10H2,1H3/t11-/m1/s1
InChIKeyPPEVVKFFMSLLLG-LLVKDONJSA-N
MW282.36 g/mol
LogP2.09
Rot. Bonds5

About (3S)-3-(butylsulfonylmethyl)-2,3-dihydrochromen-4-one

(3S)-3-(butylsulfonylmethyl)-2,3-dihydrochromen-4-one (PubChem CID 164665785) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is (3S)-3-(butylsulfonylmethyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(3S)-3-(butylsulfonylmethyl)-2,3-dihydrochromen-4-one
PubChem CID164665785
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name(3S)-3-(butylsulfonylmethyl)-2,3-dihydrochromen-4-one
SMILESCCCCS(=O)(=O)C[C@H]1COc2ccccc2C1=O
InChIInChI=1S/C14H18O4S/c1-2-3-8-19(16,17)10-11-9-18-13-7-5-4-6-12(13)14(11)15/h4-7,11H,2-3,8-10H2,1H3/t11-/m1/s1
InChIKeyPPEVVKFFMSLLLG-LLVKDONJSA-N
XLogP2.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(dibutoxyphosphorylmethyl)-2,3-dihydrochromen-4-one
CID 132580177
3-[2-(4-butylpiperidin-1-yl)ethyl]-2,3-dihydrochromen-4-one
CID 18626363
dimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium
CID 7210424
3-(3-oxobutyl)-2,3-dihydrochromen-4-one
CID 23465810
S-ethyl 2-(4-oxo-2,3-dihydrochromen-3-yl)ethanethioate
CID 135006550
(3S)-3-prop-2-enyl-2,3-dihydrochromen-4-one
CID 177402596
3-but-3-enyl-2,3-dihydrochromen-4-one
CID 10536113
(3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydrochromen-4-one
CID 139085157
(3S)-3-(benzenesulfonylmethyl)-6-bromo-2,3-dihydrochromen-4-one
CID 164665795
3-[(4-methoxyanilino)methyl]-2,3-dihydrochromen-4-one
CID 56693784
dimethyl-(4-oxo-2,3-dihydrochromen-3-yl)sulfanium
CID 22974592
3-(1,3-dihydroisoindol-2-yloxymethyl)-2,3-dihydrochromen-4-one
CID 175746441

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(butylsulfonylmethyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (3S)-3-(butylsulfonylmethyl)-2,3-dihydrochromen-4-one (CID 164665785) is (3S)-3-(butylsulfonylmethyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (3S)-3-(butylsulfonylmethyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (3S)-3-(butylsulfonylmethyl)-2,3-dihydrochromen-4-one is CCCCS(=O)(=O)C[C@H]1COc2ccccc2C1=O.
What is the InChIKey of (3S)-3-(butylsulfonylmethyl)-2,3-dihydrochromen-4-one?
The InChIKey is PPEVVKFFMSLLLG-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18O4S/c1-2-3-8-19(16,17)10-11-9-18-13-7-5-4-6-12(13)14(11)15/h4-7,11H,2-3,8-10H2,1H3/t11-/m1/s1.
What are the key properties of (3S)-3-(butylsulfonylmethyl)-2,3-dihydrochromen-4-one?
(3S)-3-(butylsulfonylmethyl)-2,3-dihydrochromen-4-one has a molecular weight of 282.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(butylsulfonylmethyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 164665785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).