methyl 1-phenylsulfanylpentyl carbonate

C13H18O3S — CID 134986828

IUPACmethyl 1-phenylsulfanylpentyl carbonate
SMILESCCCCC(OC(=O)OC)Sc1ccccc1
InChIInChI=1S/C13H18O3S/c1-3-4-10-12(16-13(14)15-2)17-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyRRRPOIJQMPSPKY-UHFFFAOYSA-N
MW254.35 g/mol
LogP4.08
Rot. Bonds6

About methyl 1-phenylsulfanylpentyl carbonate

methyl 1-phenylsulfanylpentyl carbonate (PubChem CID 134986828) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is methyl 1-phenylsulfanylpentyl carbonate.

Molecular Properties

Compound Namemethyl 1-phenylsulfanylpentyl carbonate
PubChem CID134986828
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Namemethyl 1-phenylsulfanylpentyl carbonate
SMILESCCCCC(OC(=O)OC)Sc1ccccc1
InChIInChI=1S/C13H18O3S/c1-3-4-10-12(16-13(14)15-2)17-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyRRRPOIJQMPSPKY-UHFFFAOYSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(phenylsulfinyl)acetate
CID 84191
17277-58-6
CID 123375
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl Fluoro(phenylthio)acetate
CID 11148583
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Methyl-4-(phenylthio)butanoate
CID 12718409
Methyl 3-(phenylthio)isobutyrate
CID 94772
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
Ethyl phenylsulfanylformate
CID 314216
(Phenylthio)acetic acid, cyclohexyl ester
CID 533051
(Phenylthio)acetic acid, propyl ester
CID 177292

Frequently Asked Questions

What is the IUPAC name of methyl 1-phenylsulfanylpentyl carbonate?
The IUPAC name of methyl 1-phenylsulfanylpentyl carbonate (CID 134986828) is methyl 1-phenylsulfanylpentyl carbonate.
What is the SMILES notation for methyl 1-phenylsulfanylpentyl carbonate?
The canonical SMILES for methyl 1-phenylsulfanylpentyl carbonate is CCCCC(OC(=O)OC)Sc1ccccc1.
What is the InChIKey of methyl 1-phenylsulfanylpentyl carbonate?
The InChIKey is RRRPOIJQMPSPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-3-4-10-12(16-13(14)15-2)17-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3.
What are the key properties of methyl 1-phenylsulfanylpentyl carbonate?
methyl 1-phenylsulfanylpentyl carbonate has a molecular weight of 254.35 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-phenylsulfanylpentyl carbonate is sourced from PubChem (CID 134986828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).