O-(4-methylpentan-2-yl) benzylsulfanylmethanethioate

C14H20OS2 — CID 130316568

IUPACO-(4-methylpentan-2-yl) benzylsulfanylmethanethioate
SMILESCC(C)CC(C)OC(=S)SCc1ccccc1
InChIInChI=1S/C14H20OS2/c1-11(2)9-12(3)15-14(16)17-10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyFTQZASQMOHJLHF-UHFFFAOYSA-N
MW268.45 g/mol
LogP4.66
Rot. Bonds5

About O-(4-methylpentan-2-yl) benzylsulfanylmethanethioate

O-(4-methylpentan-2-yl) benzylsulfanylmethanethioate (PubChem CID 130316568) has the molecular formula C14H20OS2 and a molecular weight of 268.45 g/mol. Its IUPAC name is O-(4-methylpentan-2-yl) benzylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(4-methylpentan-2-yl) benzylsulfanylmethanethioate
PubChem CID130316568
Molecular FormulaC14H20OS2
Molecular Weight268.45 g/mol
Exact Mass268.10
IUPAC NameO-(4-methylpentan-2-yl) benzylsulfanylmethanethioate
SMILESCC(C)CC(C)OC(=S)SCc1ccccc1
InChIInChI=1S/C14H20OS2/c1-11(2)9-12(3)15-14(16)17-10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyFTQZASQMOHJLHF-UHFFFAOYSA-N
XLogP4.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-benzyl benzylsulfanylmethanethioate
CID 12651692
benzyl di(propan-2-yloxy)phosphorylmethanedithioate
CID 12064358
CID 175443473
CID 175443473
O-butyl benzylsulfanylmethanethioate
CID 22192
4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate
CID 61279025
4-methylpentan-2-ylsulfanylmethylbenzene
CID 118343527
O-[(E)-but-2-enyl] benzylsulfanylmethanethioate
CID 14611946
4-methylpentan-2-yl 5-phenylpentanoate
CID 91691729
bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate
CID 175392349
benzylsulfanylmethanedithioic acid;propanoic acid
CID 159530918
ethyl 2-[(benzyldisulfanyl)carbonylamino]-4-methylpentanoate
CID 71470730
4-methylpentan-2-yl 2-aminoacetate;phenol
CID 145114539

Frequently Asked Questions

What is the IUPAC name of O-(4-methylpentan-2-yl) benzylsulfanylmethanethioate?
The IUPAC name of O-(4-methylpentan-2-yl) benzylsulfanylmethanethioate (CID 130316568) is O-(4-methylpentan-2-yl) benzylsulfanylmethanethioate.
What is the SMILES notation for O-(4-methylpentan-2-yl) benzylsulfanylmethanethioate?
The canonical SMILES for O-(4-methylpentan-2-yl) benzylsulfanylmethanethioate is CC(C)CC(C)OC(=S)SCc1ccccc1.
What is the InChIKey of O-(4-methylpentan-2-yl) benzylsulfanylmethanethioate?
The InChIKey is FTQZASQMOHJLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS2/c1-11(2)9-12(3)15-14(16)17-10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3.
What are the key properties of O-(4-methylpentan-2-yl) benzylsulfanylmethanethioate?
O-(4-methylpentan-2-yl) benzylsulfanylmethanethioate has a molecular weight of 268.45 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-methylpentan-2-yl) benzylsulfanylmethanethioate is sourced from PubChem (CID 130316568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).