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

C17H23NO3S2 — CID 145385647

IUPAC(2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide
SMILESCC(C)CC1([C@@]2(C(N)=O)SCC(c3ccccc3)S2)OCCO1
InChIInChI=1S/C17H23NO3S2/c1-12(2)10-16(20-8-9-21-16)17(15(18)19)22-11-14(23-17)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H2,18,19)/t14?,17-/m0/s1
InChIKeyIYVSOXKRMRFFAS-JRZJBTRGSA-N
MW353.51 g/mol
LogP3.18
Rot. Bonds5

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

(2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide (PubChem CID 145385647) has the molecular formula C17H23NO3S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide.

Molecular Properties

Compound Name(2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide
PubChem CID145385647
Molecular FormulaC17H23NO3S2
Molecular Weight353.51 g/mol
Exact Mass353.11
IUPAC Name(2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide
SMILESCC(C)CC1([C@@]2(C(N)=O)SCC(c3ccccc3)S2)OCCO1
InChIInChI=1S/C17H23NO3S2/c1-12(2)10-16(20-8-9-21-16)17(15(18)19)22-11-14(23-17)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H2,18,19)/t14?,17-/m0/s1
InChIKeyIYVSOXKRMRFFAS-JRZJBTRGSA-N
XLogP3.18
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
(2R)-2-[2-(2-methylsulfanylethyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385618
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
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-methylpropyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide?
The IUPAC name of (2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide (CID 145385647) is (2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide.
What is the SMILES notation for (2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide?
The canonical SMILES for (2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide is CC(C)CC1([C@@]2(C(N)=O)SCC(c3ccccc3)S2)OCCO1.
What is the InChIKey of (2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide?
The InChIKey is IYVSOXKRMRFFAS-JRZJBTRGSA-N. The full InChI is InChI=1S/C17H23NO3S2/c1-12(2)10-16(20-8-9-21-16)17(15(18)19)22-11-14(23-17)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H2,18,19)/t14?,17-/m0/s1.
What are the key properties of (2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide?
(2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide has a molecular weight of 353.51 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide is sourced from PubChem (CID 145385647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).