5-[2-methyl-1-(oxan-2-ylsulfanyl)propan-2-yl]-3-(oxan-2-ylsulfanylmethyl)oxolan-2-one

C19H32O4S2 — CID 19378069

IUPAC5-[2-methyl-1-(oxan-2-ylsulfanyl)propan-2-yl]-3-(oxan-2-ylsulfanylmethyl)oxolan-2-one
SMILESCC(C)(CSC1CCCCO1)C1CC(CSC2CCCCO2)C(=O)O1
InChIInChI=1S/C19H32O4S2/c1-19(2,13-25-17-8-4-6-10-22-17)15-11-14(18(20)23-15)12-24-16-7-3-5-9-21-16/h14-17H,3-13H2,1-2H3
InChIKeyKVXKTWFFMAIKDX-UHFFFAOYSA-N
MW388.60 g/mol
LogP4.46
Rot. Bonds7

About 5-[2-methyl-1-(oxan-2-ylsulfanyl)propan-2-yl]-3-(oxan-2-ylsulfanylmethyl)oxolan-2-one

5-[2-methyl-1-(oxan-2-ylsulfanyl)propan-2-yl]-3-(oxan-2-ylsulfanylmethyl)oxolan-2-one (PubChem CID 19378069) has the molecular formula C19H32O4S2 and a molecular weight of 388.60 g/mol. Its IUPAC name is 5-[2-methyl-1-(oxan-2-ylsulfanyl)propan-2-yl]-3-(oxan-2-ylsulfanylmethyl)oxolan-2-one.

Molecular Properties

Compound Name5-[2-methyl-1-(oxan-2-ylsulfanyl)propan-2-yl]-3-(oxan-2-ylsulfanylmethyl)oxolan-2-one
PubChem CID19378069
Molecular FormulaC19H32O4S2
Molecular Weight388.60 g/mol
Exact Mass388.17
IUPAC Name5-[2-methyl-1-(oxan-2-ylsulfanyl)propan-2-yl]-3-(oxan-2-ylsulfanylmethyl)oxolan-2-one
SMILESCC(C)(CSC1CCCCO1)C1CC(CSC2CCCCO2)C(=O)O1
InChIInChI=1S/C19H32O4S2/c1-19(2,13-25-17-8-4-6-10-22-17)15-11-14(18(20)23-15)12-24-16-7-3-5-9-21-16/h14-17H,3-13H2,1-2H3
InChIKeyKVXKTWFFMAIKDX-UHFFFAOYSA-N
XLogP4.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-1-(oxan-2-ylsulfanyl)propan-2-yl]-3-(oxan-2-ylsulfanylmethyl)oxolan-2-one?
The IUPAC name of 5-[2-methyl-1-(oxan-2-ylsulfanyl)propan-2-yl]-3-(oxan-2-ylsulfanylmethyl)oxolan-2-one (CID 19378069) is 5-[2-methyl-1-(oxan-2-ylsulfanyl)propan-2-yl]-3-(oxan-2-ylsulfanylmethyl)oxolan-2-one.
What is the SMILES notation for 5-[2-methyl-1-(oxan-2-ylsulfanyl)propan-2-yl]-3-(oxan-2-ylsulfanylmethyl)oxolan-2-one?
The canonical SMILES for 5-[2-methyl-1-(oxan-2-ylsulfanyl)propan-2-yl]-3-(oxan-2-ylsulfanylmethyl)oxolan-2-one is CC(C)(CSC1CCCCO1)C1CC(CSC2CCCCO2)C(=O)O1.
What is the InChIKey of 5-[2-methyl-1-(oxan-2-ylsulfanyl)propan-2-yl]-3-(oxan-2-ylsulfanylmethyl)oxolan-2-one?
The InChIKey is KVXKTWFFMAIKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4S2/c1-19(2,13-25-17-8-4-6-10-22-17)15-11-14(18(20)23-15)12-24-16-7-3-5-9-21-16/h14-17H,3-13H2,1-2H3.
What are the key properties of 5-[2-methyl-1-(oxan-2-ylsulfanyl)propan-2-yl]-3-(oxan-2-ylsulfanylmethyl)oxolan-2-one?
5-[2-methyl-1-(oxan-2-ylsulfanyl)propan-2-yl]-3-(oxan-2-ylsulfanylmethyl)oxolan-2-one has a molecular weight of 388.60 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-1-(oxan-2-ylsulfanyl)propan-2-yl]-3-(oxan-2-ylsulfanylmethyl)oxolan-2-one is sourced from PubChem (CID 19378069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).