cis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate

C10H16Cl2O2S — CID 117063224

IUPACcis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate
SMILESCS[C@]1(C(=O)OC(C)(C)C)[C@H](C)C1(Cl)Cl
InChIInChI=1S/C10H16Cl2O2S/c1-6-9(15-5,10(6,11)12)7(13)14-8(2,3)4/h6H,1-5H3/t6-,9-/m0/s1
InChIKeyPWUIWMOUASVEJR-RCOVLWMOSA-N
MW271.21 g/mol
LogP3.25
Rot. Bonds2

About cis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate

cis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate (PubChem CID 117063224) has the molecular formula C10H16Cl2O2S and a molecular weight of 271.21 g/mol. Its IUPAC name is cis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate
PubChem CID117063224
Molecular FormulaC10H16Cl2O2S
Molecular Weight271.21 g/mol
Exact Mass270.02
IUPAC Namecis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate
SMILESCS[C@]1(C(=O)OC(C)(C)C)[C@H](C)C1(Cl)Cl
InChIInChI=1S/C10H16Cl2O2S/c1-6-9(15-5,10(6,11)12)7(13)14-8(2,3)4/h6H,1-5H3/t6-,9-/m0/s1
InChIKeyPWUIWMOUASVEJR-RCOVLWMOSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.21
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 7003899
ditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate
CID 23158970
ditert-butyl aziridine-2,2-dicarboxylate
CID 102235849
cis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate
CID 102246878
tert-butyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate
CID 2780298
ditert-butyl 3-(bromomethyl)cyclobutane-1,1-dicarboxylate
CID 151367160
tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
CID 86683704
tert-butyl (1S,2S,5S)-2,5-dichloro-6-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 101411815
tert-butyl (1S,2S,4S,5S,7R)-4-hydroxy-2,7-dimethyl-8-oxobicyclo[3.2.1]octane-1-carboxylate
CID 10683339
tert-butyl (4R)-1,4-dimethyl-2-azabicyclo[1.1.0]butane-2-carboxylate
CID 174102774
tert-butyl 1,3-diaminocyclobutane-1-carboxylate
CID 141497199
tert-butyl 1-hydroxycyclopentane-1-carboxylate
CID 86626433

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate (CID 117063224) is cis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate is CS[C@]1(C(=O)OC(C)(C)C)[C@H](C)C1(Cl)Cl.
What is the InChIKey of cis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate?
The InChIKey is PWUIWMOUASVEJR-RCOVLWMOSA-N. The full InChI is InChI=1S/C10H16Cl2O2S/c1-6-9(15-5,10(6,11)12)7(13)14-8(2,3)4/h6H,1-5H3/t6-,9-/m0/s1.
What are the key properties of cis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate?
cis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate has a molecular weight of 271.21 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate is sourced from PubChem (CID 117063224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).