S-(3-methylsulfanylpropyl) 4-acetylcyclohexane-1-carbothioate

C13H22O2S2 — CID 59762839

IUPACS-(3-methylsulfanylpropyl) 4-acetylcyclohexane-1-carbothioate
SMILESCSCCCSC(=O)C1CCC(C(C)=O)CC1
InChIInChI=1S/C13H22O2S2/c1-10(14)11-4-6-12(7-5-11)13(15)17-9-3-8-16-2/h11-12H,3-9H2,1-2H3
InChIKeyBPNICBPPFJSCKM-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.39
Rot. Bonds6

About S-(3-methylsulfanylpropyl) 4-acetylcyclohexane-1-carbothioate

S-(3-methylsulfanylpropyl) 4-acetylcyclohexane-1-carbothioate (PubChem CID 59762839) has the molecular formula C13H22O2S2 and a molecular weight of 274.45 g/mol. Its IUPAC name is S-(3-methylsulfanylpropyl) 4-acetylcyclohexane-1-carbothioate.

Molecular Properties

Compound NameS-(3-methylsulfanylpropyl) 4-acetylcyclohexane-1-carbothioate
PubChem CID59762839
Molecular FormulaC13H22O2S2
Molecular Weight274.45 g/mol
Exact Mass274.11
IUPAC NameS-(3-methylsulfanylpropyl) 4-acetylcyclohexane-1-carbothioate
SMILESCSCCCSC(=O)C1CCC(C(C)=O)CC1
InChIInChI=1S/C13H22O2S2/c1-10(14)11-4-6-12(7-5-11)13(15)17-9-3-8-16-2/h11-12H,3-9H2,1-2H3
InChIKeyBPNICBPPFJSCKM-UHFFFAOYSA-N
XLogP3.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3-methylsulfanylpropyl) 4-acetylcyclohexane-1-carbothioate?
The IUPAC name of S-(3-methylsulfanylpropyl) 4-acetylcyclohexane-1-carbothioate (CID 59762839) is S-(3-methylsulfanylpropyl) 4-acetylcyclohexane-1-carbothioate.
What is the SMILES notation for S-(3-methylsulfanylpropyl) 4-acetylcyclohexane-1-carbothioate?
The canonical SMILES for S-(3-methylsulfanylpropyl) 4-acetylcyclohexane-1-carbothioate is CSCCCSC(=O)C1CCC(C(C)=O)CC1.
What is the InChIKey of S-(3-methylsulfanylpropyl) 4-acetylcyclohexane-1-carbothioate?
The InChIKey is BPNICBPPFJSCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S2/c1-10(14)11-4-6-12(7-5-11)13(15)17-9-3-8-16-2/h11-12H,3-9H2,1-2H3.
What are the key properties of S-(3-methylsulfanylpropyl) 4-acetylcyclohexane-1-carbothioate?
S-(3-methylsulfanylpropyl) 4-acetylcyclohexane-1-carbothioate has a molecular weight of 274.45 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-methylsulfanylpropyl) 4-acetylcyclohexane-1-carbothioate is sourced from PubChem (CID 59762839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).