[4-[(4-methylphenoxy)carbothioyloxymethyl]phenoxy]methyl 2,2-dimethylpropanoate

C21H24O5S — CID 161088397

IUPAC[4-[(4-methylphenoxy)carbothioyloxymethyl]phenoxy]methyl 2,2-dimethylpropanoate
SMILESCc1ccc(OC(=S)OCc2ccc(OCOC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H24O5S/c1-15-5-9-18(10-6-15)26-20(27)23-13-16-7-11-17(12-8-16)24-14-25-19(22)21(2,3)4/h5-12H,13-14H2,1-4H3
InChIKeyLJKUGWAQNXKUDO-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.80
Rot. Bonds6

About [4-[(4-methylphenoxy)carbothioyloxymethyl]phenoxy]methyl 2,2-dimethylpropanoate

[4-[(4-methylphenoxy)carbothioyloxymethyl]phenoxy]methyl 2,2-dimethylpropanoate (PubChem CID 161088397) has the molecular formula C21H24O5S and a molecular weight of 388.49 g/mol. Its IUPAC name is [4-[(4-methylphenoxy)carbothioyloxymethyl]phenoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(4-methylphenoxy)carbothioyloxymethyl]phenoxy]methyl 2,2-dimethylpropanoate
PubChem CID161088397
Molecular FormulaC21H24O5S
Molecular Weight388.49 g/mol
Exact Mass388.13
IUPAC Name[4-[(4-methylphenoxy)carbothioyloxymethyl]phenoxy]methyl 2,2-dimethylpropanoate
SMILESCc1ccc(OC(=S)OCc2ccc(OCOC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H24O5S/c1-15-5-9-18(10-6-15)26-20(27)23-13-16-7-11-17(12-8-16)24-14-25-19(22)21(2,3)4/h5-12H,13-14H2,1-4H3
InChIKeyLJKUGWAQNXKUDO-UHFFFAOYSA-N
XLogP4.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-methylphenyl)carbamothioylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 158046209
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
[4-(phenoxycarbothioyloxymethyl)phenyl] acetate
CID 154606053
[4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate
CID 59081476
[4-(propylcarbamoyloxy)phenyl]methyl 2,2-dimethylpropanoate
CID 58962186
methyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate
CID 175855563
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
[4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate
CID 118427003
[4-[(4-methylphenyl)methoxy]phenyl]methyl (2R)-2-aminopropanoate
CID 176827947
[4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate
CID 154605991
tert-butyl (4-methylphenyl)methyl carbonate
CID 25140703
(4-methylphenoxy)-propoxymethanethione
CID 14022571

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenoxy)carbothioyloxymethyl]phenoxy]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[(4-methylphenoxy)carbothioyloxymethyl]phenoxy]methyl 2,2-dimethylpropanoate (CID 161088397) is [4-[(4-methylphenoxy)carbothioyloxymethyl]phenoxy]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(4-methylphenoxy)carbothioyloxymethyl]phenoxy]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(4-methylphenoxy)carbothioyloxymethyl]phenoxy]methyl 2,2-dimethylpropanoate is Cc1ccc(OC(=S)OCc2ccc(OCOC(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenoxy)carbothioyloxymethyl]phenoxy]methyl 2,2-dimethylpropanoate?
The InChIKey is LJKUGWAQNXKUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5S/c1-15-5-9-18(10-6-15)26-20(27)23-13-16-7-11-17(12-8-16)24-14-25-19(22)21(2,3)4/h5-12H,13-14H2,1-4H3.
What are the key properties of [4-[(4-methylphenoxy)carbothioyloxymethyl]phenoxy]methyl 2,2-dimethylpropanoate?
[4-[(4-methylphenoxy)carbothioyloxymethyl]phenoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 388.49 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenoxy)carbothioyloxymethyl]phenoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 161088397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).