trans-methyl (1S,3R)-3-ethylsulfanyl-2,2-dimethylcyclopropane-1-carboxylate

C9H16O2S — CID 102061074

IUPACtrans-methyl (1S,3R)-3-ethylsulfanyl-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCS[C@@H]1[C@H](C(=O)OC)C1(C)C
InChIInChI=1S/C9H16O2S/c1-5-12-7-6(8(10)11-4)9(7,2)3/h6-7H,5H2,1-4H3/t6-,7-/m1/s1
InChIKeyWIWVRLWASUSCFU-RNFRBKRXSA-N
MW188.29 g/mol
LogP1.94
Rot. Bonds3

About trans-methyl (1S,3R)-3-ethylsulfanyl-2,2-dimethylcyclopropane-1-carboxylate

trans-methyl (1S,3R)-3-ethylsulfanyl-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 102061074) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is trans-methyl (1S,3R)-3-ethylsulfanyl-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3R)-3-ethylsulfanyl-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID102061074
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Nametrans-methyl (1S,3R)-3-ethylsulfanyl-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCS[C@@H]1[C@H](C(=O)OC)C1(C)C
InChIInChI=1S/C9H16O2S/c1-5-12-7-6(8(10)11-4)9(7,2)3/h6-7H,5H2,1-4H3/t6-,7-/m1/s1
InChIKeyWIWVRLWASUSCFU-RNFRBKRXSA-N
XLogP1.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate
CID 549186
cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13041474
trans-methyl (1S,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70262373
trans-methyl (1R,3R)-3-[(1S,2S)-1,2-dihydroxy-2-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]ethyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10957988
methyl 3-[(Z)-2-formylhex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87347645
trans-methyl (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
CID 12607838
2-O-tert-butyl 1-O-methyl 3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 13041622
methyl 3-[(E)-hex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23158622
trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 7023133
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
methyl 3-carbonochloridoyloxy-2,2-dimethylcyclopropane-1-carboxylate
CID 88742944
methyl 1-ethylsulfanylcyclobutane-1-carboxylate
CID 117035078

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3R)-3-ethylsulfanyl-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3R)-3-ethylsulfanyl-2,2-dimethylcyclopropane-1-carboxylate (CID 102061074) is trans-methyl (1S,3R)-3-ethylsulfanyl-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3R)-3-ethylsulfanyl-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3R)-3-ethylsulfanyl-2,2-dimethylcyclopropane-1-carboxylate is CCS[C@@H]1[C@H](C(=O)OC)C1(C)C.
What is the InChIKey of trans-methyl (1S,3R)-3-ethylsulfanyl-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is WIWVRLWASUSCFU-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H16O2S/c1-5-12-7-6(8(10)11-4)9(7,2)3/h6-7H,5H2,1-4H3/t6-,7-/m1/s1.
What are the key properties of trans-methyl (1S,3R)-3-ethylsulfanyl-2,2-dimethylcyclopropane-1-carboxylate?
trans-methyl (1S,3R)-3-ethylsulfanyl-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 188.29 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3R)-3-ethylsulfanyl-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 102061074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).