(3S,5S)-3-[2-[di(propan-2-yl)amino]ethylsulfanyl]-5-methyloxolan-2-one

C13H25NO2S — CID 97248224

IUPAC(3S,5S)-3-[2-[di(propan-2-yl)amino]ethylsulfanyl]-5-methyloxolan-2-one
SMILESCC(C)N(CCS[C@H]1C[C@H](C)OC1=O)C(C)C
InChIInChI=1S/C13H25NO2S/c1-9(2)14(10(3)4)6-7-17-12-8-11(5)16-13(12)15/h9-12H,6-8H2,1-5H3/t11-,12-/m0/s1
InChIKeyRQMFWISIPBDQLD-RYUDHWBXSA-N
MW259.41 g/mol
LogP2.54
Rot. Bonds6

About (3S,5S)-3-[2-[di(propan-2-yl)amino]ethylsulfanyl]-5-methyloxolan-2-one

(3S,5S)-3-[2-[di(propan-2-yl)amino]ethylsulfanyl]-5-methyloxolan-2-one (PubChem CID 97248224) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is (3S,5S)-3-[2-[di(propan-2-yl)amino]ethylsulfanyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-[2-[di(propan-2-yl)amino]ethylsulfanyl]-5-methyloxolan-2-one
PubChem CID97248224
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name(3S,5S)-3-[2-[di(propan-2-yl)amino]ethylsulfanyl]-5-methyloxolan-2-one
SMILESCC(C)N(CCS[C@H]1C[C@H](C)OC1=O)C(C)C
InChIInChI=1S/C13H25NO2S/c1-9(2)14(10(3)4)6-7-17-12-8-11(5)16-13(12)15/h9-12H,6-8H2,1-5H3/t11-,12-/m0/s1
InChIKeyRQMFWISIPBDQLD-RYUDHWBXSA-N
XLogP2.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[2-[di(propan-2-yl)amino]ethylsulfanyl]-5-methyloxolan-2-one?
The IUPAC name of (3S,5S)-3-[2-[di(propan-2-yl)amino]ethylsulfanyl]-5-methyloxolan-2-one (CID 97248224) is (3S,5S)-3-[2-[di(propan-2-yl)amino]ethylsulfanyl]-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5S)-3-[2-[di(propan-2-yl)amino]ethylsulfanyl]-5-methyloxolan-2-one?
The canonical SMILES for (3S,5S)-3-[2-[di(propan-2-yl)amino]ethylsulfanyl]-5-methyloxolan-2-one is CC(C)N(CCS[C@H]1C[C@H](C)OC1=O)C(C)C.
What is the InChIKey of (3S,5S)-3-[2-[di(propan-2-yl)amino]ethylsulfanyl]-5-methyloxolan-2-one?
The InChIKey is RQMFWISIPBDQLD-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-9(2)14(10(3)4)6-7-17-12-8-11(5)16-13(12)15/h9-12H,6-8H2,1-5H3/t11-,12-/m0/s1.
What are the key properties of (3S,5S)-3-[2-[di(propan-2-yl)amino]ethylsulfanyl]-5-methyloxolan-2-one?
(3S,5S)-3-[2-[di(propan-2-yl)amino]ethylsulfanyl]-5-methyloxolan-2-one has a molecular weight of 259.41 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[2-[di(propan-2-yl)amino]ethylsulfanyl]-5-methyloxolan-2-one is sourced from PubChem (CID 97248224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).