butyl phenylsulfanylmethyl carbonate

C12H16O3S — CID 15254408

IUPACbutyl phenylsulfanylmethyl carbonate
SMILESCCCCOC(=O)OCSc1ccccc1
InChIInChI=1S/C12H16O3S/c1-2-3-9-14-12(13)15-10-16-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKeyLFSFGMIZBCCPJN-UHFFFAOYSA-N
MW240.32 g/mol
LogP3.69
Rot. Bonds6

About butyl phenylsulfanylmethyl carbonate

butyl phenylsulfanylmethyl carbonate (PubChem CID 15254408) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is butyl phenylsulfanylmethyl carbonate.

Molecular Properties

Compound Namebutyl phenylsulfanylmethyl carbonate
PubChem CID15254408
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Namebutyl phenylsulfanylmethyl carbonate
SMILESCCCCOC(=O)OCSc1ccccc1
InChIInChI=1S/C12H16O3S/c1-2-3-9-14-12(13)15-10-16-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKeyLFSFGMIZBCCPJN-UHFFFAOYSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

17277-58-6
CID 123375
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Carbonothioic acid, O-(1,1-dimethylethyl) S-phenyl ester
CID 546271
Methyl-4-(phenylthio)butanoate
CID 12718409
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
Ethyl phenylsulfanylformate
CID 314216
(Phenylthio)acetic acid, propyl ester
CID 177292
2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
1-[(2,2-Diethoxyethyl)thio]-4-fluorobenzene
CID 12475295
[(3,3-Diethoxypropyl)sulfanyl]benzene
CID 3746341

Frequently Asked Questions

What is the IUPAC name of butyl phenylsulfanylmethyl carbonate?
The IUPAC name of butyl phenylsulfanylmethyl carbonate (CID 15254408) is butyl phenylsulfanylmethyl carbonate.
What is the SMILES notation for butyl phenylsulfanylmethyl carbonate?
The canonical SMILES for butyl phenylsulfanylmethyl carbonate is CCCCOC(=O)OCSc1ccccc1.
What is the InChIKey of butyl phenylsulfanylmethyl carbonate?
The InChIKey is LFSFGMIZBCCPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-2-3-9-14-12(13)15-10-16-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3.
What are the key properties of butyl phenylsulfanylmethyl carbonate?
butyl phenylsulfanylmethyl carbonate has a molecular weight of 240.32 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl phenylsulfanylmethyl carbonate is sourced from PubChem (CID 15254408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).