(2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate

C24H33O3S+ — CID 153282788

IUPAC(2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
SMILESCC1(OC(=O)COc2ccc([S+]3CCCCC3)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H33O3S/c1-24(19-12-17-11-18(14-19)15-20(24)13-17)27-23(25)16-26-21-5-7-22(8-6-21)28-9-3-2-4-10-28/h5-8,17-20H,2-4,9-16H2,1H3/q+1
InChIKeyRGQKXLFUSLMABV-UHFFFAOYSA-N
MW401.59 g/mol
LogP4.98
Rot. Bonds5

About (2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate

(2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate (PubChem CID 153282788) has the molecular formula C24H33O3S+ and a molecular weight of 401.59 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
PubChem CID153282788
Molecular FormulaC24H33O3S+
Molecular Weight401.59 g/mol
Exact Mass401.21
IUPAC Name(2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
SMILESCC1(OC(=O)COc2ccc([S+]3CCCCC3)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H33O3S/c1-24(19-12-17-11-18(14-19)15-20(24)13-17)27-23(25)16-26-21-5-7-22(8-6-21)28-9-3-2-4-10-28/h5-8,17-20H,2-4,9-16H2,1H3/q+1
InChIKeyRGQKXLFUSLMABV-UHFFFAOYSA-N
XLogP4.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-2-adamantyl) 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282769
(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282804
(2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate
CID 59227049
bis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]sulfanylphenyl]iodanium
CID 162490159
tert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
CID 59080202
bis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride
CID 167688186
tert-butyl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 59080183
[4-(4-hydroxyphenoxy)phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;dichloride
CID 163787142
[4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride
CID 167625469
[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium
CID 160665868
(2-methyl-2-adamantyl) 2-[4-[4,6,10,12,16,18,22,24-octahydroxy-8-[4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-14,20-bis[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]phenoxy]acetate
CID 88589477
[3-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl] propanoate
CID 67474163

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate?
The IUPAC name of (2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate (CID 153282788) is (2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate is CC1(OC(=O)COc2ccc([S+]3CCCCC3)cc2)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate?
The InChIKey is RGQKXLFUSLMABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33O3S/c1-24(19-12-17-11-18(14-19)15-20(24)13-17)27-23(25)16-26-21-5-7-22(8-6-21)28-9-3-2-4-10-28/h5-8,17-20H,2-4,9-16H2,1H3/q+1.
What are the key properties of (2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate?
(2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate has a molecular weight of 401.59 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate is sourced from PubChem (CID 153282788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).