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

C14H24O3S — CID 101072629

IUPACmethyl 2-[2-[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]ethylsulfanyl]acetate
SMILESCOC(=O)CSCCC1=CC[C@@H](C(C)C)C[C@@H]1O
InChIInChI=1S/C14H24O3S/c1-10(2)12-5-4-11(13(15)8-12)6-7-18-9-14(16)17-3/h4,10,12-13,15H,5-9H2,1-3H3/t12-,13+/m1/s1
InChIKeyOWVOENSIAFWMKS-OLZOCXBDSA-N
MW272.41 g/mol
LogP2.64
Rot. Bonds6

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

methyl 2-[2-[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]ethylsulfanyl]acetate (PubChem CID 101072629) has the molecular formula C14H24O3S and a molecular weight of 272.41 g/mol. Its IUPAC name is methyl 2-[2-[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]ethylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]ethylsulfanyl]acetate
PubChem CID101072629
Molecular FormulaC14H24O3S
Molecular Weight272.41 g/mol
Exact Mass272.14
IUPAC Namemethyl 2-[2-[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]ethylsulfanyl]acetate
SMILESCOC(=O)CSCCC1=CC[C@@H](C(C)C)C[C@@H]1O
InChIInChI=1S/C14H24O3S/c1-10(2)12-5-4-11(13(15)8-12)6-7-18-9-14(16)17-3/h4,10,12-13,15H,5-9H2,1-3H3/t12-,13+/m1/s1
InChIKeyOWVOENSIAFWMKS-OLZOCXBDSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]ethylsulfanyl]acetate?
The IUPAC name of methyl 2-[2-[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]ethylsulfanyl]acetate (CID 101072629) is methyl 2-[2-[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]ethylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[2-[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]ethylsulfanyl]acetate?
The canonical SMILES for methyl 2-[2-[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]ethylsulfanyl]acetate is COC(=O)CSCCC1=CC[C@@H](C(C)C)C[C@@H]1O.
What is the InChIKey of methyl 2-[2-[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]ethylsulfanyl]acetate?
The InChIKey is OWVOENSIAFWMKS-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H24O3S/c1-10(2)12-5-4-11(13(15)8-12)6-7-18-9-14(16)17-3/h4,10,12-13,15H,5-9H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of methyl 2-[2-[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]ethylsulfanyl]acetate?
methyl 2-[2-[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]ethylsulfanyl]acetate has a molecular weight of 272.41 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4R,6S)-6-hydroxy-4-propan-2-ylcyclohexen-1-yl]ethylsulfanyl]acetate is sourced from PubChem (CID 101072629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).