ethyl N-[(3R,4R)-4-methylsulfanyl-1,1-dioxothiolan-3-yl]carbamate

C8H15NO4S2 — CID 99975796

IUPACethyl N-[(3R,4R)-4-methylsulfanyl-1,1-dioxothiolan-3-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1SC
InChIInChI=1S/C8H15NO4S2/c1-3-13-8(10)9-6-4-15(11,12)5-7(6)14-2/h6-7H,3-5H2,1-2H3,(H,9,10)/t6-,7+/m1/s1
InChIKeyWSOXUCRZIWSQLU-RQJHMYQMSA-N
MW253.34 g/mol
LogP0.26
Rot. Bonds3

About ethyl N-[(3R,4R)-4-methylsulfanyl-1,1-dioxothiolan-3-yl]carbamate

ethyl N-[(3R,4R)-4-methylsulfanyl-1,1-dioxothiolan-3-yl]carbamate (PubChem CID 99975796) has the molecular formula C8H15NO4S2 and a molecular weight of 253.34 g/mol. Its IUPAC name is ethyl N-[(3R,4R)-4-methylsulfanyl-1,1-dioxothiolan-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3R,4R)-4-methylsulfanyl-1,1-dioxothiolan-3-yl]carbamate
PubChem CID99975796
Molecular FormulaC8H15NO4S2
Molecular Weight253.34 g/mol
Exact Mass253.04
IUPAC Nameethyl N-[(3R,4R)-4-methylsulfanyl-1,1-dioxothiolan-3-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1SC
InChIInChI=1S/C8H15NO4S2/c1-3-13-8(10)9-6-4-15(11,12)5-7(6)14-2/h6-7H,3-5H2,1-2H3,(H,9,10)/t6-,7+/m1/s1
InChIKeyWSOXUCRZIWSQLU-RQJHMYQMSA-N
XLogP0.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[(3R,4R)-1,1-dioxo-4-(propanoylamino)thiolan-3-yl]carbamate
CID 100825852
ethyl N-(2-aminocyclopentyl)carbamate
CID 63251751
ethyl N-[(3R,4S)-4-hydroxyoxolan-3-yl]carbamate
CID 130751480
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
ethyl N-(4-methylthiolan-3-yl)carbamate
CID 130684389
(3S,4R)-4-(ethoxycarbonylamino)thiolane-3-carboxylic acid
CID 18653264
ethyl N-(1-methylpiperidin-4-yl)carbamate
CID 58960911
ethyl N-[4-(methylamino)cyclohexyl]carbamate
CID 43653652
ethyl 2-[(3S,4R)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 1382306
ethyl N-(1,3-dioxan-5-yl)carbamate
CID 67075992
ethyl N-[2-(2,2-dimethylpropyl)cyclopentyl]carbamate
CID 162221726
ethyl N-(1-methylpyrrolidin-3-yl)carbamate
CID 61355543

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3R,4R)-4-methylsulfanyl-1,1-dioxothiolan-3-yl]carbamate?
The IUPAC name of ethyl N-[(3R,4R)-4-methylsulfanyl-1,1-dioxothiolan-3-yl]carbamate (CID 99975796) is ethyl N-[(3R,4R)-4-methylsulfanyl-1,1-dioxothiolan-3-yl]carbamate.
What is the SMILES notation for ethyl N-[(3R,4R)-4-methylsulfanyl-1,1-dioxothiolan-3-yl]carbamate?
The canonical SMILES for ethyl N-[(3R,4R)-4-methylsulfanyl-1,1-dioxothiolan-3-yl]carbamate is CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1SC.
What is the InChIKey of ethyl N-[(3R,4R)-4-methylsulfanyl-1,1-dioxothiolan-3-yl]carbamate?
The InChIKey is WSOXUCRZIWSQLU-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H15NO4S2/c1-3-13-8(10)9-6-4-15(11,12)5-7(6)14-2/h6-7H,3-5H2,1-2H3,(H,9,10)/t6-,7+/m1/s1.
What are the key properties of ethyl N-[(3R,4R)-4-methylsulfanyl-1,1-dioxothiolan-3-yl]carbamate?
ethyl N-[(3R,4R)-4-methylsulfanyl-1,1-dioxothiolan-3-yl]carbamate has a molecular weight of 253.34 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3R,4R)-4-methylsulfanyl-1,1-dioxothiolan-3-yl]carbamate is sourced from PubChem (CID 99975796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).