(4S,5R)-4-(1,3-dithian-2-ylmethyl)-5-ethyloxan-2-one

C12H20O2S2 — CID 10611400

IUPAC(4S,5R)-4-(1,3-dithian-2-ylmethyl)-5-ethyloxan-2-one
SMILESCC[C@H]1COC(=O)C[C@H]1CC1SCCCS1
InChIInChI=1S/C12H20O2S2/c1-2-9-8-14-11(13)6-10(9)7-12-15-4-3-5-16-12/h9-10,12H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyHGTOKSQKEMXKKM-UWVGGRQHSA-N
MW260.42 g/mol
LogP3.16
Rot. Bonds3

About (4S,5R)-4-(1,3-dithian-2-ylmethyl)-5-ethyloxan-2-one

(4S,5R)-4-(1,3-dithian-2-ylmethyl)-5-ethyloxan-2-one (PubChem CID 10611400) has the molecular formula C12H20O2S2 and a molecular weight of 260.42 g/mol. Its IUPAC name is (4S,5R)-4-(1,3-dithian-2-ylmethyl)-5-ethyloxan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-(1,3-dithian-2-ylmethyl)-5-ethyloxan-2-one
PubChem CID10611400
Molecular FormulaC12H20O2S2
Molecular Weight260.42 g/mol
Exact Mass260.09
IUPAC Name(4S,5R)-4-(1,3-dithian-2-ylmethyl)-5-ethyloxan-2-one
SMILESCC[C@H]1COC(=O)C[C@H]1CC1SCCCS1
InChIInChI=1S/C12H20O2S2/c1-2-9-8-14-11(13)6-10(9)7-12-15-4-3-5-16-12/h9-10,12H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyHGTOKSQKEMXKKM-UWVGGRQHSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one
CID 11117935
Tetrahydro-3-(2-(2-methyl-1,3-dithiolan-2-yl)ethyl)-2H-pyran-2-one
CID 11311178
Ethyl 2-butan-2-yl-1,3-dithiane-2-carboxylate
CID 303713
CID 577128
CID 577128
Methyl 4-(1,3-dithian-2-yl)-3-methylpentanoate
CID 91710631
4-[3-[3-[3-(2-Oxooxan-4-yl)propylsulfinyl]propylsulfinyl]propyl]oxan-2-one
CID 18752802
Ethyl 3-(4-thianyl)propionate
CID 20143673
3-[2-[2-[2-(2-Oxooxan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one
CID 20633404
3-[2-[3-(2-Oxooxan-3-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one
CID 20633407
3-[3-[3-[3-(2-Oxooxan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one
CID 20633410
4-[2-[3-(2-Oxooxan-4-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one
CID 20633425
4-[3-[3-[3-(2-Oxooxan-4-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one
CID 20633434

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(1,3-dithian-2-ylmethyl)-5-ethyloxan-2-one?
The IUPAC name of (4S,5R)-4-(1,3-dithian-2-ylmethyl)-5-ethyloxan-2-one (CID 10611400) is (4S,5R)-4-(1,3-dithian-2-ylmethyl)-5-ethyloxan-2-one.
What is the SMILES notation for (4S,5R)-4-(1,3-dithian-2-ylmethyl)-5-ethyloxan-2-one?
The canonical SMILES for (4S,5R)-4-(1,3-dithian-2-ylmethyl)-5-ethyloxan-2-one is CC[C@H]1COC(=O)C[C@H]1CC1SCCCS1.
What is the InChIKey of (4S,5R)-4-(1,3-dithian-2-ylmethyl)-5-ethyloxan-2-one?
The InChIKey is HGTOKSQKEMXKKM-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H20O2S2/c1-2-9-8-14-11(13)6-10(9)7-12-15-4-3-5-16-12/h9-10,12H,2-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of (4S,5R)-4-(1,3-dithian-2-ylmethyl)-5-ethyloxan-2-one?
(4S,5R)-4-(1,3-dithian-2-ylmethyl)-5-ethyloxan-2-one has a molecular weight of 260.42 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(1,3-dithian-2-ylmethyl)-5-ethyloxan-2-one is sourced from PubChem (CID 10611400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).