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

C14H24O2S — CID 10539030

IUPACmethyl 2-[[(4R,6S)-6-methyl-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate
SMILESCOC(=O)CSCC1=CC[C@@H](C(C)C)C[C@@H]1C
InChIInChI=1S/C14H24O2S/c1-10(2)12-5-6-13(11(3)7-12)8-17-9-14(15)16-4/h6,10-12H,5,7-9H2,1-4H3/t11-,12+/m0/s1
InChIKeySUXXAZXEXDAQEK-NWDGAFQWSA-N
MW256.41 g/mol
LogP3.52
Rot. Bonds5

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

methyl 2-[[(4R,6S)-6-methyl-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate (PubChem CID 10539030) has the molecular formula C14H24O2S and a molecular weight of 256.41 g/mol. Its IUPAC name is methyl 2-[[(4R,6S)-6-methyl-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[(4R,6S)-6-methyl-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate
PubChem CID10539030
Molecular FormulaC14H24O2S
Molecular Weight256.41 g/mol
Exact Mass256.15
IUPAC Namemethyl 2-[[(4R,6S)-6-methyl-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate
SMILESCOC(=O)CSCC1=CC[C@@H](C(C)C)C[C@@H]1C
InChIInChI=1S/C14H24O2S/c1-10(2)12-5-6-13(11(3)7-12)8-17-9-14(15)16-4/h6,10-12H,5,7-9H2,1-4H3/t11-,12+/m0/s1
InChIKeySUXXAZXEXDAQEK-NWDGAFQWSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[[(4R,6S)-6-methyl-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-{[((1r,5s)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-2yl)methyl]thio}acetic acid
CID 170995165
S-[2-(4-methylcyclohex-3-en-1-yl)propyl] ethanethioate
CID 16205498
Methyl 3-(3,3,5-trimethylcyclohexen-1-yl)sulfanylpropanoate
CID 141841359
Methyl 3-(3,5,5-trimethylcyclohexen-1-yl)sulfanylpropanoate
CID 141841360
S-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl] ethanethioate
CID 142090009
3-[2-(4-Methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoic acid
CID 149456940
3-(4-Methylcyclopent-2-en-1-yl)propylsulfanylmethyl acetate
CID 155014415
2-Bicyclo[2.2.1]hept-5-enylmethylsulfanylmethyl acetate
CID 155137754
3-Acetylsulfanylhexyl acetate;2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol
CID 175534236
2-(3-Methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoic acid
CID 176156233
3-(4-Methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoic acid
CID 176156234
Butyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 176156236

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4R,6S)-6-methyl-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[(4R,6S)-6-methyl-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate (CID 10539030) is methyl 2-[[(4R,6S)-6-methyl-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[(4R,6S)-6-methyl-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[(4R,6S)-6-methyl-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate is COC(=O)CSCC1=CC[C@@H](C(C)C)C[C@@H]1C.
What is the InChIKey of methyl 2-[[(4R,6S)-6-methyl-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate?
The InChIKey is SUXXAZXEXDAQEK-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H24O2S/c1-10(2)12-5-6-13(11(3)7-12)8-17-9-14(15)16-4/h6,10-12H,5,7-9H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of methyl 2-[[(4R,6S)-6-methyl-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate?
methyl 2-[[(4R,6S)-6-methyl-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate has a molecular weight of 256.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4R,6S)-6-methyl-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate is sourced from PubChem (CID 10539030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).