(4S)-3-[(2R)-2-(1,3-dithian-2-ylidenemethyl)-3-methylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C16H25NO3S2 — CID 10246861

IUPAC(4S)-3-[(2R)-2-(1,3-dithian-2-ylidenemethyl)-3-methylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H](C=C1SCCCS1)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C16H25NO3S2/c1-10(2)12(8-14-21-6-5-7-22-14)15(18)17-13(11(3)4)9-20-16(17)19/h8,10-13H,5-7,9H2,1-4H3/t12-,13+/m0/s1
InChIKeyOTMNOALZUJIWFO-QWHCGFSZSA-N
MW343.51 g/mol
LogP3.97
Rot. Bonds4

About (4S)-3-[(2R)-2-(1,3-dithian-2-ylidenemethyl)-3-methylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2R)-2-(1,3-dithian-2-ylidenemethyl)-3-methylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 10246861) has the molecular formula C16H25NO3S2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (4S)-3-[(2R)-2-(1,3-dithian-2-ylidenemethyl)-3-methylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2R)-2-(1,3-dithian-2-ylidenemethyl)-3-methylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID10246861
Molecular FormulaC16H25NO3S2
Molecular Weight343.51 g/mol
Exact Mass343.13
IUPAC Name(4S)-3-[(2R)-2-(1,3-dithian-2-ylidenemethyl)-3-methylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H](C=C1SCCCS1)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C16H25NO3S2/c1-10(2)12(8-14-21-6-5-7-22-14)15(18)17-13(11(3)4)9-20-16(17)19/h8,10-13H,5-7,9H2,1-4H3/t12-,13+/m0/s1
InChIKeyOTMNOALZUJIWFO-QWHCGFSZSA-N
XLogP3.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-3-[(2S,3S)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 135555444
(4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 44889097
(4S)-3-(2-fluoropropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 77106963
(4S)-4-propan-2-yl-3-(3,3,3-trideuterio-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 25239998
(4S)-3-[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15706456
(4S)-3-[(2R,3S)-2-chloro-3-hydroxy-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 13347887
2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione
CID 10444361
(4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one
CID 131667934
(4S)-3-(2,3-dideuterio-3,3-dimethoxy-2-methylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134899739
2,2-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanoic acid
CID 57209681
1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]ethylidenevanadium
CID 145149624
2-hydroxy-2,3-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanenitrile
CID 5242505

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2R)-2-(1,3-dithian-2-ylidenemethyl)-3-methylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2R)-2-(1,3-dithian-2-ylidenemethyl)-3-methylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 10246861) is (4S)-3-[(2R)-2-(1,3-dithian-2-ylidenemethyl)-3-methylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2R)-2-(1,3-dithian-2-ylidenemethyl)-3-methylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2R)-2-(1,3-dithian-2-ylidenemethyl)-3-methylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H](C=C1SCCCS1)C(=O)N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(2R)-2-(1,3-dithian-2-ylidenemethyl)-3-methylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is OTMNOALZUJIWFO-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H25NO3S2/c1-10(2)12(8-14-21-6-5-7-22-14)15(18)17-13(11(3)4)9-20-16(17)19/h8,10-13H,5-7,9H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of (4S)-3-[(2R)-2-(1,3-dithian-2-ylidenemethyl)-3-methylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2R)-2-(1,3-dithian-2-ylidenemethyl)-3-methylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 343.51 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R)-2-(1,3-dithian-2-ylidenemethyl)-3-methylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10246861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).