phenoxy-[(1S,6S)-6-propan-2-ylcyclohex-3-en-1-yl]oxymethanethione

C16H20O2S — CID 10683892

IUPACphenoxy-[(1S,6S)-6-propan-2-ylcyclohex-3-en-1-yl]oxymethanethione
SMILESCC(C)[C@@H]1CC=CC[C@@H]1OC(=S)Oc1ccccc1
InChIInChI=1S/C16H20O2S/c1-12(2)14-10-6-7-11-15(14)18-16(19)17-13-8-4-3-5-9-13/h3-9,12,14-15H,10-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyGDQGTSGORASLHH-GJZGRUSLSA-N
MW276.40 g/mol
LogP4.36
Rot. Bonds3

About phenoxy-[(1S,6S)-6-propan-2-ylcyclohex-3-en-1-yl]oxymethanethione

phenoxy-[(1S,6S)-6-propan-2-ylcyclohex-3-en-1-yl]oxymethanethione (PubChem CID 10683892) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is phenoxy-[(1S,6S)-6-propan-2-ylcyclohex-3-en-1-yl]oxymethanethione.

Molecular Properties

Compound Namephenoxy-[(1S,6S)-6-propan-2-ylcyclohex-3-en-1-yl]oxymethanethione
PubChem CID10683892
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Namephenoxy-[(1S,6S)-6-propan-2-ylcyclohex-3-en-1-yl]oxymethanethione
SMILESCC(C)[C@@H]1CC=CC[C@@H]1OC(=S)Oc1ccccc1
InChIInChI=1S/C16H20O2S/c1-12(2)14-10-6-7-11-15(14)18-16(19)17-13-8-4-3-5-9-13/h3-9,12,14-15H,10-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyGDQGTSGORASLHH-GJZGRUSLSA-N
XLogP4.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclododecyloxy(phenoxy)methanethione
CID 14200393
3-phenoxy-4-propan-2-ylpyrrolidine
CID 130439582
O-phenyl 2-fluoropropanethioate
CID 87720516
[(1R,2R,3S,4R,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-phenoxymethanethione
CID 10652115
cyclopent-3-en-1-yloxybenzene
CID 125476101
O-phenyl iodomethanethioate
CID 145496288
ethane;bis((3-propan-2-ylcyclobutyl)oxybenzene)
CID 160603603
2-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenoxyacetic acid
CID 118599668
5-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-phenyl 2-(3-oxobutyl)pentanedioate
CID 175141511
O-phenyl N,N-dimethylcarbamothioate;propane
CID 145493124
phenyl N-(propan-2-ylcarbamothioyl)carbamate
CID 21284116
CID 10746234
CID 10746234

Frequently Asked Questions

What is the IUPAC name of phenoxy-[(1S,6S)-6-propan-2-ylcyclohex-3-en-1-yl]oxymethanethione?
The IUPAC name of phenoxy-[(1S,6S)-6-propan-2-ylcyclohex-3-en-1-yl]oxymethanethione (CID 10683892) is phenoxy-[(1S,6S)-6-propan-2-ylcyclohex-3-en-1-yl]oxymethanethione.
What is the SMILES notation for phenoxy-[(1S,6S)-6-propan-2-ylcyclohex-3-en-1-yl]oxymethanethione?
The canonical SMILES for phenoxy-[(1S,6S)-6-propan-2-ylcyclohex-3-en-1-yl]oxymethanethione is CC(C)[C@@H]1CC=CC[C@@H]1OC(=S)Oc1ccccc1.
What is the InChIKey of phenoxy-[(1S,6S)-6-propan-2-ylcyclohex-3-en-1-yl]oxymethanethione?
The InChIKey is GDQGTSGORASLHH-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H20O2S/c1-12(2)14-10-6-7-11-15(14)18-16(19)17-13-8-4-3-5-9-13/h3-9,12,14-15H,10-11H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of phenoxy-[(1S,6S)-6-propan-2-ylcyclohex-3-en-1-yl]oxymethanethione?
phenoxy-[(1S,6S)-6-propan-2-ylcyclohex-3-en-1-yl]oxymethanethione has a molecular weight of 276.40 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenoxy-[(1S,6S)-6-propan-2-ylcyclohex-3-en-1-yl]oxymethanethione is sourced from PubChem (CID 10683892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).