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

C14H24O3S — CID 10707364

IUPACmethyl 2-[[(4R,6S)-6-(hydroxymethyl)-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate
SMILESCOC(=O)CSCC1=CC[C@@H](C(C)C)C[C@@H]1CO
InChIInChI=1S/C14H24O3S/c1-10(2)11-4-5-12(13(6-11)7-15)8-18-9-14(16)17-3/h5,10-11,13,15H,4,6-9H2,1-3H3/t11-,13-/m1/s1
InChIKeyFQBJVSSQYICXHA-DGCLKSJQSA-N
MW272.41 g/mol
LogP2.49
Rot. Bonds6

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

methyl 2-[[(4R,6S)-6-(hydroxymethyl)-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate (PubChem CID 10707364) has the molecular formula C14H24O3S and a molecular weight of 272.41 g/mol. Its IUPAC name is methyl 2-[[(4R,6S)-6-(hydroxymethyl)-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[(4R,6S)-6-(hydroxymethyl)-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate
PubChem CID10707364
Molecular FormulaC14H24O3S
Molecular Weight272.41 g/mol
Exact Mass272.14
IUPAC Namemethyl 2-[[(4R,6S)-6-(hydroxymethyl)-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate
SMILESCOC(=O)CSCC1=CC[C@@H](C(C)C)C[C@@H]1CO
InChIInChI=1S/C14H24O3S/c1-10(2)11-4-5-12(13(6-11)7-15)8-18-9-14(16)17-3/h5,10-11,13,15H,4,6-9H2,1-3H3/t11-,13-/m1/s1
InChIKeyFQBJVSSQYICXHA-DGCLKSJQSA-N
XLogP2.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 52.49
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-(hydroxymethyl)-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate with MolForge

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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-hydroxy-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate
CID 10539157
2-(1-Hydroxy-3,7-dimethyloct-6-en-3-yl)sulfanylacetic acid
CID 118437204
10-Hydroxydecyl 3-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoate
CID 176156443
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
2-Ethylhexyl 3-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoate
CID 176571447
10-Hydroxydecyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 176571450
2-Ethylhexyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 176571466
Hexyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 176571470
4-Hydroxybutyl 3-(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoate
CID 178071818

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4R,6S)-6-(hydroxymethyl)-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[(4R,6S)-6-(hydroxymethyl)-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate (CID 10707364) is methyl 2-[[(4R,6S)-6-(hydroxymethyl)-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[(4R,6S)-6-(hydroxymethyl)-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[(4R,6S)-6-(hydroxymethyl)-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate is COC(=O)CSCC1=CC[C@@H](C(C)C)C[C@@H]1CO.
What is the InChIKey of methyl 2-[[(4R,6S)-6-(hydroxymethyl)-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate?
The InChIKey is FQBJVSSQYICXHA-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H24O3S/c1-10(2)11-4-5-12(13(6-11)7-15)8-18-9-14(16)17-3/h5,10-11,13,15H,4,6-9H2,1-3H3/t11-,13-/m1/s1.
What are the key properties of methyl 2-[[(4R,6S)-6-(hydroxymethyl)-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate?
methyl 2-[[(4R,6S)-6-(hydroxymethyl)-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate has a molecular weight of 272.41 g/mol, XLogP of 2.49, 6 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-(hydroxymethyl)-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate is sourced from PubChem (CID 10707364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).