ethyl 2-[(1R,2R)-2-hydroxycyclohexyl]sulfanylacetate

C10H18O3S — CID 12789799

IUPACethyl 2-[(1R,2R)-2-hydroxycyclohexyl]sulfanylacetate
SMILESCCOC(=O)CS[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C10H18O3S/c1-2-13-10(12)7-14-9-6-4-3-5-8(9)11/h8-9,11H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyWBBWHSNUNBBAIQ-RKDXNWHRSA-N
MW218.32 g/mol
LogP1.59
Rot. Bonds4

About ethyl 2-[(1R,2R)-2-hydroxycyclohexyl]sulfanylacetate

ethyl 2-[(1R,2R)-2-hydroxycyclohexyl]sulfanylacetate (PubChem CID 12789799) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is ethyl 2-[(1R,2R)-2-hydroxycyclohexyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2R)-2-hydroxycyclohexyl]sulfanylacetate
PubChem CID12789799
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Nameethyl 2-[(1R,2R)-2-hydroxycyclohexyl]sulfanylacetate
SMILESCCOC(=O)CS[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C10H18O3S/c1-2-13-10(12)7-14-9-6-4-3-5-8(9)11/h8-9,11H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyWBBWHSNUNBBAIQ-RKDXNWHRSA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2R)-2-hydroxycyclohexyl]sulfanylacetate?
The IUPAC name of ethyl 2-[(1R,2R)-2-hydroxycyclohexyl]sulfanylacetate (CID 12789799) is ethyl 2-[(1R,2R)-2-hydroxycyclohexyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(1R,2R)-2-hydroxycyclohexyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(1R,2R)-2-hydroxycyclohexyl]sulfanylacetate is CCOC(=O)CS[C@@H]1CCCC[C@H]1O.
What is the InChIKey of ethyl 2-[(1R,2R)-2-hydroxycyclohexyl]sulfanylacetate?
The InChIKey is WBBWHSNUNBBAIQ-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H18O3S/c1-2-13-10(12)7-14-9-6-4-3-5-8(9)11/h8-9,11H,2-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of ethyl 2-[(1R,2R)-2-hydroxycyclohexyl]sulfanylacetate?
ethyl 2-[(1R,2R)-2-hydroxycyclohexyl]sulfanylacetate has a molecular weight of 218.32 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2R)-2-hydroxycyclohexyl]sulfanylacetate is sourced from PubChem (CID 12789799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).