(2-tert-butylsulfanyl-1-phenylethyl) phenyl carbonate

C19H22O3S — CID 10426786

IUPAC(2-tert-butylsulfanyl-1-phenylethyl) phenyl carbonate
SMILESCC(C)(C)SCC(OC(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C19H22O3S/c1-19(2,3)23-14-17(15-10-6-4-7-11-15)22-18(20)21-16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3
InChIKeyMKBGSCRKHBMJAJ-UHFFFAOYSA-N
MW330.45 g/mol
LogP5.47
Rot. Bonds5

About (2-tert-butylsulfanyl-1-phenylethyl) phenyl carbonate

(2-tert-butylsulfanyl-1-phenylethyl) phenyl carbonate (PubChem CID 10426786) has the molecular formula C19H22O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is (2-tert-butylsulfanyl-1-phenylethyl) phenyl carbonate.

Molecular Properties

Compound Name(2-tert-butylsulfanyl-1-phenylethyl) phenyl carbonate
PubChem CID10426786
Molecular FormulaC19H22O3S
Molecular Weight330.45 g/mol
Exact Mass330.13
IUPAC Name(2-tert-butylsulfanyl-1-phenylethyl) phenyl carbonate
SMILESCC(C)(C)SCC(OC(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C19H22O3S/c1-19(2,3)23-14-17(15-10-6-4-7-11-15)22-18(20)21-16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3
InChIKeyMKBGSCRKHBMJAJ-UHFFFAOYSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.45
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-ethoxyethoxy)-1-phenylethyl] phenyl carbonate
CID 118088751
[(4-methylphenyl)-phenylmethyl] phenyl carbonate
CID 23655369
tert-butyl (2S)-2-phenoxycarbonyloxypropanoate
CID 177161092
(2-hydroxy-1,2-diphenylethyl) phenyl carbonate
CID 139623038
phenyl 1,2,2,2-tetrachloroethyl carbonate
CID 67688124
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
ethane;methyl phenyl carbonate
CID 91113838
nonan-4-yl phenyl carbonate
CID 152553263
tert-butyl [(1R,5R)-3-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,5-diphenylpentyl] carbonate
CID 10695604
phenyl 1,2,2-trichloroethyl carbonate
CID 175415012
[4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate
CID 102498082
diphenyl carbonate;ethane;molecular iodine
CID 159087497

Frequently Asked Questions

What is the IUPAC name of (2-tert-butylsulfanyl-1-phenylethyl) phenyl carbonate?
The IUPAC name of (2-tert-butylsulfanyl-1-phenylethyl) phenyl carbonate (CID 10426786) is (2-tert-butylsulfanyl-1-phenylethyl) phenyl carbonate.
What is the SMILES notation for (2-tert-butylsulfanyl-1-phenylethyl) phenyl carbonate?
The canonical SMILES for (2-tert-butylsulfanyl-1-phenylethyl) phenyl carbonate is CC(C)(C)SCC(OC(=O)Oc1ccccc1)c1ccccc1.
What is the InChIKey of (2-tert-butylsulfanyl-1-phenylethyl) phenyl carbonate?
The InChIKey is MKBGSCRKHBMJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S/c1-19(2,3)23-14-17(15-10-6-4-7-11-15)22-18(20)21-16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3.
What are the key properties of (2-tert-butylsulfanyl-1-phenylethyl) phenyl carbonate?
(2-tert-butylsulfanyl-1-phenylethyl) phenyl carbonate has a molecular weight of 330.45 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylsulfanyl-1-phenylethyl) phenyl carbonate is sourced from PubChem (CID 10426786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).