(3R,6S)-3,6-bis(2-methylsulfanylethyl)-1,4-dioxan-2-one

C10H18O3S2 — CID 129056587

IUPAC(3R,6S)-3,6-bis(2-methylsulfanylethyl)-1,4-dioxan-2-one
SMILESCSCC[C@H]1CO[C@H](CCSC)C(=O)O1
InChIInChI=1S/C10H18O3S2/c1-14-5-3-8-7-12-9(4-6-15-2)10(11)13-8/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyKDOYIDMAIGIJRE-DTWKUNHWSA-N
MW250.38 g/mol
LogP1.80
Rot. Bonds6

About (3R,6S)-3,6-bis(2-methylsulfanylethyl)-1,4-dioxan-2-one

(3R,6S)-3,6-bis(2-methylsulfanylethyl)-1,4-dioxan-2-one (PubChem CID 129056587) has the molecular formula C10H18O3S2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (3R,6S)-3,6-bis(2-methylsulfanylethyl)-1,4-dioxan-2-one.

Molecular Properties

Compound Name(3R,6S)-3,6-bis(2-methylsulfanylethyl)-1,4-dioxan-2-one
PubChem CID129056587
Molecular FormulaC10H18O3S2
Molecular Weight250.38 g/mol
Exact Mass250.07
IUPAC Name(3R,6S)-3,6-bis(2-methylsulfanylethyl)-1,4-dioxan-2-one
SMILESCSCC[C@H]1CO[C@H](CCSC)C(=O)O1
InChIInChI=1S/C10H18O3S2/c1-14-5-3-8-7-12-9(4-6-15-2)10(11)13-8/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyKDOYIDMAIGIJRE-DTWKUNHWSA-N
XLogP1.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3,6-bis(2-methylsulfanylethyl)-1,4-dioxan-2-one?
The IUPAC name of (3R,6S)-3,6-bis(2-methylsulfanylethyl)-1,4-dioxan-2-one (CID 129056587) is (3R,6S)-3,6-bis(2-methylsulfanylethyl)-1,4-dioxan-2-one.
What is the SMILES notation for (3R,6S)-3,6-bis(2-methylsulfanylethyl)-1,4-dioxan-2-one?
The canonical SMILES for (3R,6S)-3,6-bis(2-methylsulfanylethyl)-1,4-dioxan-2-one is CSCC[C@H]1CO[C@H](CCSC)C(=O)O1.
What is the InChIKey of (3R,6S)-3,6-bis(2-methylsulfanylethyl)-1,4-dioxan-2-one?
The InChIKey is KDOYIDMAIGIJRE-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H18O3S2/c1-14-5-3-8-7-12-9(4-6-15-2)10(11)13-8/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of (3R,6S)-3,6-bis(2-methylsulfanylethyl)-1,4-dioxan-2-one?
(3R,6S)-3,6-bis(2-methylsulfanylethyl)-1,4-dioxan-2-one has a molecular weight of 250.38 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3,6-bis(2-methylsulfanylethyl)-1,4-dioxan-2-one is sourced from PubChem (CID 129056587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).