S-[2-(4-methoxyphenyl)ethyl] 2,2,6-trimethylcyclohexane-1-carbothioate

C19H28O2S — CID 138572000

IUPACS-[2-(4-methoxyphenyl)ethyl] 2,2,6-trimethylcyclohexane-1-carbothioate
SMILESCOc1ccc(CCSC(=O)C2C(C)CCCC2(C)C)cc1
InChIInChI=1S/C19H28O2S/c1-14-6-5-12-19(2,3)17(14)18(20)22-13-11-15-7-9-16(21-4)10-8-15/h7-10,14,17H,5-6,11-13H2,1-4H3
InChIKeyQXJGKJYVEAZZOW-UHFFFAOYSA-N
MW320.50 g/mol
LogP4.96
Rot. Bonds5

About S-[2-(4-methoxyphenyl)ethyl] 2,2,6-trimethylcyclohexane-1-carbothioate

S-[2-(4-methoxyphenyl)ethyl] 2,2,6-trimethylcyclohexane-1-carbothioate (PubChem CID 138572000) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is S-[2-(4-methoxyphenyl)ethyl] 2,2,6-trimethylcyclohexane-1-carbothioate.

Molecular Properties

Compound NameS-[2-(4-methoxyphenyl)ethyl] 2,2,6-trimethylcyclohexane-1-carbothioate
PubChem CID138572000
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC NameS-[2-(4-methoxyphenyl)ethyl] 2,2,6-trimethylcyclohexane-1-carbothioate
SMILESCOc1ccc(CCSC(=O)C2C(C)CCCC2(C)C)cc1
InChIInChI=1S/C19H28O2S/c1-14-6-5-12-19(2,3)17(14)18(20)22-13-11-15-7-9-16(21-4)10-8-15/h7-10,14,17H,5-6,11-13H2,1-4H3
InChIKeyQXJGKJYVEAZZOW-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenyl)-2-phenylethyl]-2,2,6-trimethylcyclohexane-1-carboxamide
CID 155140136
[2-[(4-methoxyphenyl)methyl]-3,3-dimethylcyclohexyl]methanol
CID 10956370
1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclobutan-1-ol
CID 103564336
1-cyclopentyl-4-(4-methoxyphenyl)butan-1-one
CID 113390085
1-methoxy-3-[2-[(1S,6S)-2,2,6-trimethylcyclohexyl]ethyl]benzene
CID 135276645
2-(4-methoxyphenyl)ethyl pyrrolidine-1-carbodithioate
CID 78765926
N-[(6-methoxynaphthalen-2-yl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79866712
cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
CID 129362753
4-(4-methoxyphenyl)-1-(1-methylcyclopropyl)butan-1-one
CID 175624842
N-[2-(4-methoxyphenyl)ethyl]-2,6-dimethylcyclohexan-1-amine
CID 43082252
1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid
CID 79428861
N-[2-(4-methoxyphenyl)ethyl]-1-methylcyclohexane-1-carboxamide
CID 171793117

Frequently Asked Questions

What is the IUPAC name of S-[2-(4-methoxyphenyl)ethyl] 2,2,6-trimethylcyclohexane-1-carbothioate?
The IUPAC name of S-[2-(4-methoxyphenyl)ethyl] 2,2,6-trimethylcyclohexane-1-carbothioate (CID 138572000) is S-[2-(4-methoxyphenyl)ethyl] 2,2,6-trimethylcyclohexane-1-carbothioate.
What is the SMILES notation for S-[2-(4-methoxyphenyl)ethyl] 2,2,6-trimethylcyclohexane-1-carbothioate?
The canonical SMILES for S-[2-(4-methoxyphenyl)ethyl] 2,2,6-trimethylcyclohexane-1-carbothioate is COc1ccc(CCSC(=O)C2C(C)CCCC2(C)C)cc1.
What is the InChIKey of S-[2-(4-methoxyphenyl)ethyl] 2,2,6-trimethylcyclohexane-1-carbothioate?
The InChIKey is QXJGKJYVEAZZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2S/c1-14-6-5-12-19(2,3)17(14)18(20)22-13-11-15-7-9-16(21-4)10-8-15/h7-10,14,17H,5-6,11-13H2,1-4H3.
What are the key properties of S-[2-(4-methoxyphenyl)ethyl] 2,2,6-trimethylcyclohexane-1-carbothioate?
S-[2-(4-methoxyphenyl)ethyl] 2,2,6-trimethylcyclohexane-1-carbothioate has a molecular weight of 320.50 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(4-methoxyphenyl)ethyl] 2,2,6-trimethylcyclohexane-1-carbothioate is sourced from PubChem (CID 138572000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).