1,3-bis(thietan-3-yl)propan-2-one;tert-butyl 2-(thietan-3-yl)acetate;methyl 2-(thietan-3-yl)acetate

C24H40O5S4 — CID 158219461

IUPAC1,3-bis(thietan-3-yl)propan-2-one;tert-butyl 2-(thietan-3-yl)acetate;methyl 2-(thietan-3-yl)acetate
SMILESCC(C)(C)OC(=O)CC1CSC1.COC(=O)CC1CSC1.O=C(CC1CSC1)CC1CSC1
InChIInChI=1S/C9H16O2S.C9H14OS2.C6H10O2S/c1-9(2,3)11-8(10)4-7-5-12-6-7;10-9(1-7-3-11-4-7)2-8-5-12-6-8;1-8-6(7)2-5-3-9-4-5/h7H,4-6H2,1-3H3;7-8H,1-6H2;5H,2-4H2,1H3
InChIKeyGDBIUPOTRMOQSD-UHFFFAOYSA-N
MW536.85 g/mol
LogP5.06
Rot. Bonds8

About 1,3-bis(thietan-3-yl)propan-2-one;tert-butyl 2-(thietan-3-yl)acetate;methyl 2-(thietan-3-yl)acetate

1,3-bis(thietan-3-yl)propan-2-one;tert-butyl 2-(thietan-3-yl)acetate;methyl 2-(thietan-3-yl)acetate (PubChem CID 158219461) has the molecular formula C24H40O5S4 and a molecular weight of 536.85 g/mol. Its IUPAC name is 1,3-bis(thietan-3-yl)propan-2-one;tert-butyl 2-(thietan-3-yl)acetate;methyl 2-(thietan-3-yl)acetate.

Molecular Properties

Compound Name1,3-bis(thietan-3-yl)propan-2-one;tert-butyl 2-(thietan-3-yl)acetate;methyl 2-(thietan-3-yl)acetate
PubChem CID158219461
Molecular FormulaC24H40O5S4
Molecular Weight536.85 g/mol
Exact Mass536.18
IUPAC Name1,3-bis(thietan-3-yl)propan-2-one;tert-butyl 2-(thietan-3-yl)acetate;methyl 2-(thietan-3-yl)acetate
SMILESCC(C)(C)OC(=O)CC1CSC1.COC(=O)CC1CSC1.O=C(CC1CSC1)CC1CSC1
InChIInChI=1S/C9H16O2S.C9H14OS2.C6H10O2S/c1-9(2,3)11-8(10)4-7-5-12-6-7;10-9(1-7-3-11-4-7)2-8-5-12-6-8;1-8-6(7)2-5-3-9-4-5/h7H,4-6H2,1-3H3;7-8H,1-6H2;5H,2-4H2,1H3
InChIKeyGDBIUPOTRMOQSD-UHFFFAOYSA-N
XLogP5.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.85
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 2-(4-hydroxycyclohexyl)acetate
CID 18919465
tert-butyl 3-(thiolan-3-ylmethylamino)propanoate
CID 107166442
methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate
CID 124908075
tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 22184663
tert-butyl 2-(4-formylcyclohexyl)acetate
CID 86602219
tert-butyl 2-(3-formyloxycyclobutyl)acetate
CID 174976723
tert-butyl (3S,5S)-3-hydroxy-5-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 177330273
methyl (1R,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopent-2-ene-1-carboxylate
CID 160681857
tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate
CID 160524581
methyl 2-(4-tert-butylcyclohexyl)acetate;hydrochloride
CID 141145814
tert-butyl 4-[[2-(thietan-3-yl)acetyl]amino]piperidine-1-carboxylate
CID 126824092
tert-butyl 2-(2-cyclohexylethylamino)acetate
CID 60920745

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(thietan-3-yl)propan-2-one;tert-butyl 2-(thietan-3-yl)acetate;methyl 2-(thietan-3-yl)acetate?
The IUPAC name of 1,3-bis(thietan-3-yl)propan-2-one;tert-butyl 2-(thietan-3-yl)acetate;methyl 2-(thietan-3-yl)acetate (CID 158219461) is 1,3-bis(thietan-3-yl)propan-2-one;tert-butyl 2-(thietan-3-yl)acetate;methyl 2-(thietan-3-yl)acetate.
What is the SMILES notation for 1,3-bis(thietan-3-yl)propan-2-one;tert-butyl 2-(thietan-3-yl)acetate;methyl 2-(thietan-3-yl)acetate?
The canonical SMILES for 1,3-bis(thietan-3-yl)propan-2-one;tert-butyl 2-(thietan-3-yl)acetate;methyl 2-(thietan-3-yl)acetate is CC(C)(C)OC(=O)CC1CSC1.COC(=O)CC1CSC1.O=C(CC1CSC1)CC1CSC1.
What is the InChIKey of 1,3-bis(thietan-3-yl)propan-2-one;tert-butyl 2-(thietan-3-yl)acetate;methyl 2-(thietan-3-yl)acetate?
The InChIKey is GDBIUPOTRMOQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S.C9H14OS2.C6H10O2S/c1-9(2,3)11-8(10)4-7-5-12-6-7;10-9(1-7-3-11-4-7)2-8-5-12-6-8;1-8-6(7)2-5-3-9-4-5/h7H,4-6H2,1-3H3;7-8H,1-6H2;5H,2-4H2,1H3.
What are the key properties of 1,3-bis(thietan-3-yl)propan-2-one;tert-butyl 2-(thietan-3-yl)acetate;methyl 2-(thietan-3-yl)acetate?
1,3-bis(thietan-3-yl)propan-2-one;tert-butyl 2-(thietan-3-yl)acetate;methyl 2-(thietan-3-yl)acetate has a molecular weight of 536.85 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(thietan-3-yl)propan-2-one;tert-butyl 2-(thietan-3-yl)acetate;methyl 2-(thietan-3-yl)acetate is sourced from PubChem (CID 158219461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).