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

C16H21NO3S2 — CID 145385656

IUPAC(2R)-4-phenyl-2-(2-propan-2-yl-1,3-dioxolan-2-yl)-1,3-dithiolane-2-carboxamide
SMILESCC(C)C1([C@@]2(C(N)=O)SCC(c3ccccc3)S2)OCCO1
InChIInChI=1S/C16H21NO3S2/c1-11(2)15(19-8-9-20-15)16(14(17)18)21-10-13(22-16)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H2,17,18)/t13?,16-/m0/s1
InChIKeyWOUFCGIRYSXNTD-VYIIXAMBSA-N
MW339.48 g/mol
LogP2.79
Rot. Bonds4

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

(2R)-4-phenyl-2-(2-propan-2-yl-1,3-dioxolan-2-yl)-1,3-dithiolane-2-carboxamide (PubChem CID 145385656) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (2R)-4-phenyl-2-(2-propan-2-yl-1,3-dioxolan-2-yl)-1,3-dithiolane-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-phenyl-2-(2-propan-2-yl-1,3-dioxolan-2-yl)-1,3-dithiolane-2-carboxamide
PubChem CID145385656
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Name(2R)-4-phenyl-2-(2-propan-2-yl-1,3-dioxolan-2-yl)-1,3-dithiolane-2-carboxamide
SMILESCC(C)C1([C@@]2(C(N)=O)SCC(c3ccccc3)S2)OCCO1
InChIInChI=1S/C16H21NO3S2/c1-11(2)15(19-8-9-20-15)16(14(17)18)21-10-13(22-16)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H2,17,18)/t13?,16-/m0/s1
InChIKeyWOUFCGIRYSXNTD-VYIIXAMBSA-N
XLogP2.79
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.79
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-(1-hydroxy-2-methylpropyl)-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385631
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-phenyl-2-(2-propan-2-yl-1,3-dioxolan-2-yl)-1,3-dithiolane-2-carboxamide?
The IUPAC name of (2R)-4-phenyl-2-(2-propan-2-yl-1,3-dioxolan-2-yl)-1,3-dithiolane-2-carboxamide (CID 145385656) is (2R)-4-phenyl-2-(2-propan-2-yl-1,3-dioxolan-2-yl)-1,3-dithiolane-2-carboxamide.
What is the SMILES notation for (2R)-4-phenyl-2-(2-propan-2-yl-1,3-dioxolan-2-yl)-1,3-dithiolane-2-carboxamide?
The canonical SMILES for (2R)-4-phenyl-2-(2-propan-2-yl-1,3-dioxolan-2-yl)-1,3-dithiolane-2-carboxamide is CC(C)C1([C@@]2(C(N)=O)SCC(c3ccccc3)S2)OCCO1.
What is the InChIKey of (2R)-4-phenyl-2-(2-propan-2-yl-1,3-dioxolan-2-yl)-1,3-dithiolane-2-carboxamide?
The InChIKey is WOUFCGIRYSXNTD-VYIIXAMBSA-N. The full InChI is InChI=1S/C16H21NO3S2/c1-11(2)15(19-8-9-20-15)16(14(17)18)21-10-13(22-16)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H2,17,18)/t13?,16-/m0/s1.
What are the key properties of (2R)-4-phenyl-2-(2-propan-2-yl-1,3-dioxolan-2-yl)-1,3-dithiolane-2-carboxamide?
(2R)-4-phenyl-2-(2-propan-2-yl-1,3-dioxolan-2-yl)-1,3-dithiolane-2-carboxamide has a molecular weight of 339.48 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-phenyl-2-(2-propan-2-yl-1,3-dioxolan-2-yl)-1,3-dithiolane-2-carboxamide is sourced from PubChem (CID 145385656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).