(2R)-2-[2-(2-methylsulfanylethyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide

C16H21NO3S3 — CID 145385618

IUPAC(2R)-2-[2-(2-methylsulfanylethyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide
SMILESCSCCC1([C@@]2(C(N)=O)SCC(c3ccccc3)S2)OCCO1
InChIInChI=1S/C16H21NO3S3/c1-21-10-7-15(19-8-9-20-15)16(14(17)18)22-11-13(23-16)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H2,17,18)/t13?,16-/m0/s1
InChIKeyOYIFWFOGITZCNY-VYIIXAMBSA-N
MW371.55 g/mol
LogP2.89
Rot. Bonds6

About (2R)-2-[2-(2-methylsulfanylethyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide

(2R)-2-[2-(2-methylsulfanylethyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide (PubChem CID 145385618) has the molecular formula C16H21NO3S3 and a molecular weight of 371.55 g/mol. Its IUPAC name is (2R)-2-[2-(2-methylsulfanylethyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide.

Molecular Properties

Compound Name(2R)-2-[2-(2-methylsulfanylethyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide
PubChem CID145385618
Molecular FormulaC16H21NO3S3
Molecular Weight371.55 g/mol
Exact Mass371.07
IUPAC Name(2R)-2-[2-(2-methylsulfanylethyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide
SMILESCSCCC1([C@@]2(C(N)=O)SCC(c3ccccc3)S2)OCCO1
InChIInChI=1S/C16H21NO3S3/c1-21-10-7-15(19-8-9-20-15)16(14(17)18)22-11-13(23-16)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H2,17,18)/t13?,16-/m0/s1
InChIKeyOYIFWFOGITZCNY-VYIIXAMBSA-N
XLogP2.89
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[2-(2-methylsulfanylethyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide with MolForge

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Related Compounds

(2R)-2-(2-butyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385600
(2S)-2-(2-benzyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385609
tert-butyl 2-[2-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate
CID 145385628
(2R)-2-[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(2-phenyl-2-sulfanylethyl)sulfanylacetamide
CID 145385634
(2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-2-(1-phenyl-2-sulfanylethyl)sulfanylacetamide
CID 145385637
(2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolan-2-amine
CID 145385640
(2R)-2-[2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3-dioxan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385641
(2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385647
tert-butyl 2-[2-[(2R)-2-amino-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate
CID 145385655
(2R)-4-phenyl-2-(2-propan-2-yl-1,3-dioxolan-2-yl)-1,3-dithiolane-2-carboxamide
CID 145385656

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(2-methylsulfanylethyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide?
The IUPAC name of (2R)-2-[2-(2-methylsulfanylethyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide (CID 145385618) is (2R)-2-[2-(2-methylsulfanylethyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide.
What is the SMILES notation for (2R)-2-[2-(2-methylsulfanylethyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide?
The canonical SMILES for (2R)-2-[2-(2-methylsulfanylethyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide is CSCCC1([C@@]2(C(N)=O)SCC(c3ccccc3)S2)OCCO1.
What is the InChIKey of (2R)-2-[2-(2-methylsulfanylethyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide?
The InChIKey is OYIFWFOGITZCNY-VYIIXAMBSA-N. The full InChI is InChI=1S/C16H21NO3S3/c1-21-10-7-15(19-8-9-20-15)16(14(17)18)22-11-13(23-16)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H2,17,18)/t13?,16-/m0/s1.
What are the key properties of (2R)-2-[2-(2-methylsulfanylethyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide?
(2R)-2-[2-(2-methylsulfanylethyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide has a molecular weight of 371.55 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(2-methylsulfanylethyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide is sourced from PubChem (CID 145385618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).