azetidin-1-yl(cyclopropylmethylsulfinyl)methanone;bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate

C29H45N3O9S3 — CID 163386138

IUPACazetidin-1-yl(cyclopropylmethylsulfinyl)methanone;bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate
SMILESO=C(N1CCC1)S(=O)CC1CC1.O=C(OC1CCN(C(=O)S(=O)CC2CC2)CC1)OC1CCN(C(=O)S(=O)CC2CC2)CC1
InChIInChI=1S/C21H32N2O7S2.C8H13NO2S/c24-19(31(27)13-15-1-2-15)22-9-5-17(6-10-22)29-21(26)30-18-7-11-23(12-8-18)20(25)32(28)14-16-3-4-16;10-8(9-4-1-5-9)12(11)6-7-2-3-7/h15-18H,1-14H2;7H,1-6H2
InChIKeySRSYPANCMKOAKY-UHFFFAOYSA-N
MW675.89 g/mol
LogP3.60
Rot. Bonds8

About azetidin-1-yl(cyclopropylmethylsulfinyl)methanone;bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate

azetidin-1-yl(cyclopropylmethylsulfinyl)methanone;bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate (PubChem CID 163386138) has the molecular formula C29H45N3O9S3 and a molecular weight of 675.89 g/mol. Its IUPAC name is azetidin-1-yl(cyclopropylmethylsulfinyl)methanone;bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate.

Molecular Properties

Compound Nameazetidin-1-yl(cyclopropylmethylsulfinyl)methanone;bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate
PubChem CID163386138
Molecular FormulaC29H45N3O9S3
Molecular Weight675.89 g/mol
Exact Mass675.23
IUPAC Nameazetidin-1-yl(cyclopropylmethylsulfinyl)methanone;bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate
SMILESO=C(N1CCC1)S(=O)CC1CC1.O=C(OC1CCN(C(=O)S(=O)CC2CC2)CC1)OC1CCN(C(=O)S(=O)CC2CC2)CC1
InChIInChI=1S/C21H32N2O7S2.C8H13NO2S/c24-19(31(27)13-15-1-2-15)22-9-5-17(6-10-22)29-21(26)30-18-7-11-23(12-8-18)20(25)32(28)14-16-3-4-16;10-8(9-4-1-5-9)12(11)6-7-2-3-7/h15-18H,1-14H2;7H,1-6H2
InChIKeySRSYPANCMKOAKY-UHFFFAOYSA-N
XLogP3.60
TPSA147.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.89
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate
CID 163386140
cyclopropylmethylsulfinyl(piperidin-1-yl)methanone
CID 163386132
[2-[(4-hydroxypiperidine-1-carbonyl)sulfinylmethyl]cyclopropyl] 1-(cyclopropylmethylsulfinylcarbonyl)piperidine-4-carboxylate
CID 163386181
(cyclopropylmethylamino) piperidine-1-carboxylate
CID 142606376
bis(1-methylpiperidin-4-yl) carbonate;hydrochloride
CID 175100790
[cyclobutylmethyl(methylidene)-λ4-sulfanyl]-piperidin-1-ylmethanone
CID 163386133
dicyclononyl carbonate
CID 139618210
[4-(cyclopropylmethylamino)piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 115307161
azetidin-1-yl(methylsulfinyl)methanone
CID 163386122
[1-[4-(sulfinatomethyl)piperidine-1-carbonyl]piperidin-4-yl]methanesulfinate
CID 174890341
ethane;methyl [1-(3-methylsulfonylpropanoyl)piperidin-4-yl] carbonate
CID 176706720
bis[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] carbonate
CID 57225103

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl(cyclopropylmethylsulfinyl)methanone;bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate?
The IUPAC name of azetidin-1-yl(cyclopropylmethylsulfinyl)methanone;bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate (CID 163386138) is azetidin-1-yl(cyclopropylmethylsulfinyl)methanone;bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate.
What is the SMILES notation for azetidin-1-yl(cyclopropylmethylsulfinyl)methanone;bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate?
The canonical SMILES for azetidin-1-yl(cyclopropylmethylsulfinyl)methanone;bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate is O=C(N1CCC1)S(=O)CC1CC1.O=C(OC1CCN(C(=O)S(=O)CC2CC2)CC1)OC1CCN(C(=O)S(=O)CC2CC2)CC1.
What is the InChIKey of azetidin-1-yl(cyclopropylmethylsulfinyl)methanone;bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate?
The InChIKey is SRSYPANCMKOAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O7S2.C8H13NO2S/c24-19(31(27)13-15-1-2-15)22-9-5-17(6-10-22)29-21(26)30-18-7-11-23(12-8-18)20(25)32(28)14-16-3-4-16;10-8(9-4-1-5-9)12(11)6-7-2-3-7/h15-18H,1-14H2;7H,1-6H2.
What are the key properties of azetidin-1-yl(cyclopropylmethylsulfinyl)methanone;bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate?
azetidin-1-yl(cyclopropylmethylsulfinyl)methanone;bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate has a molecular weight of 675.89 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl(cyclopropylmethylsulfinyl)methanone;bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate is sourced from PubChem (CID 163386138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).