methyl 2-[[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate

C13H22O3S — CID 10539157

IUPACmethyl 2-[[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate
SMILESCOC(=O)CSCC1=CC[C@@H](C(C)C)C[C@@H]1O
InChIInChI=1S/C13H22O3S/c1-9(2)10-4-5-11(12(14)6-10)7-17-8-13(15)16-3/h5,9-10,12,14H,4,6-8H2,1-3H3/t10-,12+/m1/s1
InChIKeyHUCJQAYNJREIOG-PWSUYJOCSA-N
MW258.38 g/mol
LogP2.25
Rot. Bonds5

About methyl 2-[[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate

methyl 2-[[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate (PubChem CID 10539157) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is methyl 2-[[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate
PubChem CID10539157
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Namemethyl 2-[[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate
SMILESCOC(=O)CSCC1=CC[C@@H](C(C)C)C[C@@H]1O
InChIInChI=1S/C13H22O3S/c1-9(2)10-4-5-11(12(14)6-10)7-17-8-13(15)16-3/h5,9-10,12,14H,4,6-8H2,1-3H3/t10-,12+/m1/s1
InChIKeyHUCJQAYNJREIOG-PWSUYJOCSA-N
XLogP2.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl 2-(2-hydroxyethylsulfanyl)acetate
CID 145958470
2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl 2-(2,3-dihydroxypropylsulfanyl)acetate
CID 145954719
methyl 2-[[(4R,6S)-6-(hydroxymethyl)-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate
CID 10707364
4-Hydroxybutyl 3-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoate
CID 176571432
4-Hydroxybutyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 176571437
4-Hydroxybutyl 3-(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoate
CID 178071818
methyl 2-[2-[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]ethylsulfanyl]acetate
CID 101072629

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate (CID 10539157) is methyl 2-[[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate is COC(=O)CSCC1=CC[C@@H](C(C)C)C[C@@H]1O.
What is the InChIKey of methyl 2-[[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate?
The InChIKey is HUCJQAYNJREIOG-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H22O3S/c1-9(2)10-4-5-11(12(14)6-10)7-17-8-13(15)16-3/h5,9-10,12,14H,4,6-8H2,1-3H3/t10-,12+/m1/s1.
What are the key properties of methyl 2-[[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate?
methyl 2-[[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate has a molecular weight of 258.38 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate is sourced from PubChem (CID 10539157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).