[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfanylethyl]carbamic acid

C9H17NO4S — CID 68893918

IUPAC[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfanylethyl]carbamic acid
SMILESCSC[C@@H](NC(=O)O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C9H17NO4S/c1-9(2)13-4-7(14-9)6(5-15-3)10-8(11)12/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6-,7+/m1/s1
InChIKeyWBBYQSJOXFXJHP-RQJHMYQMSA-N
MW235.30 g/mol
LogP1.14
Rot. Bonds4

About [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfanylethyl]carbamic acid

[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfanylethyl]carbamic acid (PubChem CID 68893918) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfanylethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfanylethyl]carbamic acid
PubChem CID68893918
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfanylethyl]carbamic acid
SMILESCSC[C@@H](NC(=O)O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C9H17NO4S/c1-9(2)13-4-7(14-9)6(5-15-3)10-8(11)12/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6-,7+/m1/s1
InChIKeyWBBYQSJOXFXJHP-RQJHMYQMSA-N
XLogP1.14
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfanylethyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]carbamate
CID 130024154
bis[2-chloro-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] carbonate
CID 176887438
[3-[[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamoyl]-2-methylphenyl] acetate
CID 11201225
[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid
CID 67221524
[2-acetyloxy-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] acetate
CID 538771
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11186180
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
7-[[[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfanylethyl]amino]methyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one
CID 70970229
prop-2-enyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxobutyl]carbamate
CID 22955154
benzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid
CID 66953257
(2S,4S)-1,5-dichloro-2,4-bis(2,2-dimethyl-1,3-dioxolan-4-yl)pentan-3-one
CID 174619022
methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfanylethyl]carbamic acid?
The IUPAC name of [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfanylethyl]carbamic acid (CID 68893918) is [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfanylethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfanylethyl]carbamic acid?
The canonical SMILES for [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfanylethyl]carbamic acid is CSC[C@@H](NC(=O)O)[C@@H]1COC(C)(C)O1.
What is the InChIKey of [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfanylethyl]carbamic acid?
The InChIKey is WBBYQSJOXFXJHP-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-9(2)13-4-7(14-9)6(5-15-3)10-8(11)12/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6-,7+/m1/s1.
What are the key properties of [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfanylethyl]carbamic acid?
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfanylethyl]carbamic acid has a molecular weight of 235.30 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfanylethyl]carbamic acid is sourced from PubChem (CID 68893918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).