(2R)-2-(2-butyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide

C17H23NO3S2 — CID 145385600

IUPAC(2R)-2-(2-butyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide
SMILESCCCCC1([C@@]2(C(N)=O)SCC(c3ccccc3)S2)OCCO1
InChIInChI=1S/C17H23NO3S2/c1-2-3-9-16(20-10-11-21-16)17(15(18)19)22-12-14(23-17)13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H2,18,19)/t14?,17-/m0/s1
InChIKeyICSWLOARLQACSO-JRZJBTRGSA-N
MW353.51 g/mol
LogP3.32
Rot. Bonds6

About (2R)-2-(2-butyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide

(2R)-2-(2-butyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide (PubChem CID 145385600) has the molecular formula C17H23NO3S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (2R)-2-(2-butyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide.

Molecular Properties

Compound Name(2R)-2-(2-butyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide
PubChem CID145385600
Molecular FormulaC17H23NO3S2
Molecular Weight353.51 g/mol
Exact Mass353.11
IUPAC Name(2R)-2-(2-butyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide
SMILESCCCCC1([C@@]2(C(N)=O)SCC(c3ccccc3)S2)OCCO1
InChIInChI=1S/C17H23NO3S2/c1-2-3-9-16(20-10-11-21-16)17(15(18)19)22-12-14(23-17)13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H2,18,19)/t14?,17-/m0/s1
InChIKeyICSWLOARLQACSO-JRZJBTRGSA-N
XLogP3.32
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-(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
(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-butyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide?
The IUPAC name of (2R)-2-(2-butyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide (CID 145385600) is (2R)-2-(2-butyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide.
What is the SMILES notation for (2R)-2-(2-butyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide?
The canonical SMILES for (2R)-2-(2-butyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide is CCCCC1([C@@]2(C(N)=O)SCC(c3ccccc3)S2)OCCO1.
What is the InChIKey of (2R)-2-(2-butyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide?
The InChIKey is ICSWLOARLQACSO-JRZJBTRGSA-N. The full InChI is InChI=1S/C17H23NO3S2/c1-2-3-9-16(20-10-11-21-16)17(15(18)19)22-12-14(23-17)13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H2,18,19)/t14?,17-/m0/s1.
What are the key properties of (2R)-2-(2-butyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide?
(2R)-2-(2-butyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide has a molecular weight of 353.51 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-butyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide is sourced from PubChem (CID 145385600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).