S-ethyl 2-(cyclohexylsulfanylmethoxymethyl)-4-methyl-3-oxopentanethioate

C16H28O3S2 — CID 91369053

IUPACS-ethyl 2-(cyclohexylsulfanylmethoxymethyl)-4-methyl-3-oxopentanethioate
SMILESCCSC(=O)C(COCSC1CCCCC1)C(=O)C(C)C
InChIInChI=1S/C16H28O3S2/c1-4-20-16(18)14(15(17)12(2)3)10-19-11-21-13-8-6-5-7-9-13/h12-14H,4-11H2,1-3H3
InChIKeyQIMUHSXEZBAHQY-UHFFFAOYSA-N
MW332.53 g/mol
LogP4.15
Rot. Bonds9

About S-ethyl 2-(cyclohexylsulfanylmethoxymethyl)-4-methyl-3-oxopentanethioate

S-ethyl 2-(cyclohexylsulfanylmethoxymethyl)-4-methyl-3-oxopentanethioate (PubChem CID 91369053) has the molecular formula C16H28O3S2 and a molecular weight of 332.53 g/mol. Its IUPAC name is S-ethyl 2-(cyclohexylsulfanylmethoxymethyl)-4-methyl-3-oxopentanethioate.

Molecular Properties

Compound NameS-ethyl 2-(cyclohexylsulfanylmethoxymethyl)-4-methyl-3-oxopentanethioate
PubChem CID91369053
Molecular FormulaC16H28O3S2
Molecular Weight332.53 g/mol
Exact Mass332.15
IUPAC NameS-ethyl 2-(cyclohexylsulfanylmethoxymethyl)-4-methyl-3-oxopentanethioate
SMILESCCSC(=O)C(COCSC1CCCCC1)C(=O)C(C)C
InChIInChI=1S/C16H28O3S2/c1-4-20-16(18)14(15(17)12(2)3)10-19-11-21-13-8-6-5-7-9-13/h12-14H,4-11H2,1-3H3
InChIKeyQIMUHSXEZBAHQY-UHFFFAOYSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-(cyclohexylsulfanylmethoxymethyl)-4-methyl-3-oxopentanethioate?
The IUPAC name of S-ethyl 2-(cyclohexylsulfanylmethoxymethyl)-4-methyl-3-oxopentanethioate (CID 91369053) is S-ethyl 2-(cyclohexylsulfanylmethoxymethyl)-4-methyl-3-oxopentanethioate.
What is the SMILES notation for S-ethyl 2-(cyclohexylsulfanylmethoxymethyl)-4-methyl-3-oxopentanethioate?
The canonical SMILES for S-ethyl 2-(cyclohexylsulfanylmethoxymethyl)-4-methyl-3-oxopentanethioate is CCSC(=O)C(COCSC1CCCCC1)C(=O)C(C)C.
What is the InChIKey of S-ethyl 2-(cyclohexylsulfanylmethoxymethyl)-4-methyl-3-oxopentanethioate?
The InChIKey is QIMUHSXEZBAHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3S2/c1-4-20-16(18)14(15(17)12(2)3)10-19-11-21-13-8-6-5-7-9-13/h12-14H,4-11H2,1-3H3.
What are the key properties of S-ethyl 2-(cyclohexylsulfanylmethoxymethyl)-4-methyl-3-oxopentanethioate?
S-ethyl 2-(cyclohexylsulfanylmethoxymethyl)-4-methyl-3-oxopentanethioate has a molecular weight of 332.53 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-(cyclohexylsulfanylmethoxymethyl)-4-methyl-3-oxopentanethioate is sourced from PubChem (CID 91369053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).