benzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid

C17H25NO4S — CID 66953257

IUPACbenzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid
SMILESCSCC(CN(Cc1ccccc1)C(=O)O)C1COC(C)(C)O1
InChIInChI=1S/C17H25NO4S/c1-17(2)21-11-15(22-17)14(12-23-3)10-18(16(19)20)9-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,19,20)
InChIKeyWIXVERFRRURIIN-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.30
Rot. Bonds7

About benzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid

benzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid (PubChem CID 66953257) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is benzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid
PubChem CID66953257
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Namebenzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid
SMILESCSCC(CN(Cc1ccccc1)C(=O)O)C1COC(C)(C)O1
InChIInChI=1S/C17H25NO4S/c1-17(2)21-11-15(22-17)14(12-23-3)10-18(16(19)20)9-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,19,20)
InChIKeyWIXVERFRRURIIN-UHFFFAOYSA-N
XLogP3.30
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-benzyl-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]carbamate
CID 174577051
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]hydroxylamine
CID 11425957
N-benzyl-2-chloro-N-[2-(3,4-dichlorophenyl)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]acetamide
CID 66975431
N-benzyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)-(furan-2-yl)methyl]hydroxylamine
CID 4669755
benzyl-[(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)methyl]carbamic acid
CID 66953944
(1S,2R)-N,N-dibenzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-amine
CID 102426126
(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-amine
CID 66573566
(E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 134836023
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-ynyl]hydroxylamine
CID 10980531
N-benzyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,3-dimethylbutanamide
CID 70506294
(3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one
CID 102361867
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid?
The IUPAC name of benzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid (CID 66953257) is benzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid.
What is the SMILES notation for benzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid?
The canonical SMILES for benzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid is CSCC(CN(Cc1ccccc1)C(=O)O)C1COC(C)(C)O1.
What is the InChIKey of benzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid?
The InChIKey is WIXVERFRRURIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-17(2)21-11-15(22-17)14(12-23-3)10-18(16(19)20)9-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,19,20).
What are the key properties of benzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid?
benzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid has a molecular weight of 339.46 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid is sourced from PubChem (CID 66953257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).