(1-ethynylcyclohexyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate

C23H31O3S+ — CID 169051576

IUPAC(1-ethynylcyclohexyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
SMILESC#CC1(OC(=O)COc2c(C)cc([S+]3CCCCC3)cc2C)CCCCC1
InChIInChI=1S/C23H31O3S/c1-4-23(11-7-5-8-12-23)26-21(24)17-25-22-18(2)15-20(16-19(22)3)27-13-9-6-10-14-27/h1,15-16H,5-14,17H2,2-3H3/q+1
InChIKeyPYJZYQRDSYMJSB-UHFFFAOYSA-N
MW387.57 g/mol
LogP4.72
Rot. Bonds5

About (1-ethynylcyclohexyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate

(1-ethynylcyclohexyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate (PubChem CID 169051576) has the molecular formula C23H31O3S+ and a molecular weight of 387.57 g/mol. Its IUPAC name is (1-ethynylcyclohexyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate.

Molecular Properties

Compound Name(1-ethynylcyclohexyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
PubChem CID169051576
Molecular FormulaC23H31O3S+
Molecular Weight387.57 g/mol
Exact Mass387.20
IUPAC Name(1-ethynylcyclohexyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
SMILESC#CC1(OC(=O)COc2c(C)cc([S+]3CCCCC3)cc2C)CCCCC1
InChIInChI=1S/C23H31O3S/c1-4-23(11-7-5-8-12-23)26-21(24)17-25-22-18(2)15-20(16-19(22)3)27-13-9-6-10-14-27/h1,15-16H,5-14,17H2,2-3H3/q+1
InChIKeyPYJZYQRDSYMJSB-UHFFFAOYSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169051521
(1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017103
[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017745
(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282804
(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169051077
2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017875
bis(1-ethynylcyclohexyl) butanedioate
CID 169227439
(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 86712459
(1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
CID 156684219
[1-(3-fluorophenyl)cyclopentyl] 2-[4-(3-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
CID 169017430
[4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051335
(3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
CID 169051567

Frequently Asked Questions

What is the IUPAC name of (1-ethynylcyclohexyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate?
The IUPAC name of (1-ethynylcyclohexyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate (CID 169051576) is (1-ethynylcyclohexyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate.
What is the SMILES notation for (1-ethynylcyclohexyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate?
The canonical SMILES for (1-ethynylcyclohexyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate is C#CC1(OC(=O)COc2c(C)cc([S+]3CCCCC3)cc2C)CCCCC1.
What is the InChIKey of (1-ethynylcyclohexyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate?
The InChIKey is PYJZYQRDSYMJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31O3S/c1-4-23(11-7-5-8-12-23)26-21(24)17-25-22-18(2)15-20(16-19(22)3)27-13-9-6-10-14-27/h1,15-16H,5-14,17H2,2-3H3/q+1.
What are the key properties of (1-ethynylcyclohexyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate?
(1-ethynylcyclohexyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate has a molecular weight of 387.57 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethynylcyclohexyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate is sourced from PubChem (CID 169051576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).