benzyl 2-(1,3-dithian-2-ylidene)pyrrolidine-1-carboxylate

C16H19NO2S2 — CID 11823417

IUPACbenzyl 2-(1,3-dithian-2-ylidene)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1=C1SCCCS1
InChIInChI=1S/C16H19NO2S2/c18-16(19-12-13-6-2-1-3-7-13)17-9-4-8-14(17)15-20-10-5-11-21-15/h1-3,6-7H,4-5,8-12H2
InChIKeyGRMJPCUIINEDRZ-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.46
Rot. Bonds2

About benzyl 2-(1,3-dithian-2-ylidene)pyrrolidine-1-carboxylate

benzyl 2-(1,3-dithian-2-ylidene)pyrrolidine-1-carboxylate (PubChem CID 11823417) has the molecular formula C16H19NO2S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is benzyl 2-(1,3-dithian-2-ylidene)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(1,3-dithian-2-ylidene)pyrrolidine-1-carboxylate
PubChem CID11823417
Molecular FormulaC16H19NO2S2
Molecular Weight321.47 g/mol
Exact Mass321.09
IUPAC Namebenzyl 2-(1,3-dithian-2-ylidene)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1=C1SCCCS1
InChIInChI=1S/C16H19NO2S2/c18-16(19-12-13-6-2-1-3-7-13)17-9-4-8-14(17)15-20-10-5-11-21-15/h1-3,6-7H,4-5,8-12H2
InChIKeyGRMJPCUIINEDRZ-UHFFFAOYSA-N
XLogP4.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5S)-3-[3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10089183
Benzyl3-(chlorosulfonyl)-8-oxa-1-azaspiro[4.5]decane-1-carboxylate
CID 139022731
benzyl 6-prop-2-enyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 10563109
Benzyl 4-(acetylthio)piperidine-1-carboxylate
CID 10379647
Benzyl 3-(acetylsulfanyl)pyrrolidine-1-carboxylate
CID 50999231
Benzyl 3-(acetylthio)piperidine-1-carboxylate
CID 86635639
Benzyl 2-(acetylsulfanylmethyl)piperidine-1-carboxylate
CID 101549568
benzyl (2S)-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate
CID 102378931
Benzyl 2-(3-sulfanylpropylsulfanylcarbonyl)pyrrolidine-1-carboxylate
CID 135050468
Benzyl 2-((methylthio)carbonyl)pyrrolidine-1-carboxylate
CID 168654779
Benzyl 3-((methylthio)carbonyl)pyrrolidine-1-carboxylate
CID 168654785
Benzyl 3-fluoro-3-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 21041113

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1,3-dithian-2-ylidene)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(1,3-dithian-2-ylidene)pyrrolidine-1-carboxylate (CID 11823417) is benzyl 2-(1,3-dithian-2-ylidene)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(1,3-dithian-2-ylidene)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(1,3-dithian-2-ylidene)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC1=C1SCCCS1.
What is the InChIKey of benzyl 2-(1,3-dithian-2-ylidene)pyrrolidine-1-carboxylate?
The InChIKey is GRMJPCUIINEDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S2/c18-16(19-12-13-6-2-1-3-7-13)17-9-4-8-14(17)15-20-10-5-11-21-15/h1-3,6-7H,4-5,8-12H2.
What are the key properties of benzyl 2-(1,3-dithian-2-ylidene)pyrrolidine-1-carboxylate?
benzyl 2-(1,3-dithian-2-ylidene)pyrrolidine-1-carboxylate has a molecular weight of 321.47 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1,3-dithian-2-ylidene)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11823417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).