cis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate

C15H20O2S — CID 11651860

IUPACcis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@H]1SCc1ccccc1
InChIInChI=1S/C15H20O2S/c1-17-15(16)13-9-5-6-10-14(13)18-11-12-7-3-2-4-8-12/h2-4,7-8,13-14H,5-6,9-11H2,1H3/t13-,14+/m0/s1
InChIKeyIIAYUZFEGVWNGR-UONOGXRCSA-N
MW264.39 g/mol
LogP3.65
Rot. Bonds4

About cis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate

cis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate (PubChem CID 11651860) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is cis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate
PubChem CID11651860
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Namecis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@H]1SCc1ccccc1
InChIInChI=1S/C15H20O2S/c1-17-15(16)13-9-5-6-10-14(13)18-11-12-7-3-2-4-8-12/h2-4,7-8,13-14H,5-6,9-11H2,1H3/t13-,14+/m0/s1
InChIKeyIIAYUZFEGVWNGR-UONOGXRCSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate (CID 11651860) is cis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate is COC(=O)[C@H]1CCCC[C@H]1SCc1ccccc1.
What is the InChIKey of cis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate?
The InChIKey is IIAYUZFEGVWNGR-UONOGXRCSA-N. The full InChI is InChI=1S/C15H20O2S/c1-17-15(16)13-9-5-6-10-14(13)18-11-12-7-3-2-4-8-12/h2-4,7-8,13-14H,5-6,9-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of cis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate?
cis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate has a molecular weight of 264.39 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate is sourced from PubChem (CID 11651860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).