methyl 3,3-dimethyl-2-(trithiol-4-yl)hexanoate

C11H18O2S3 — CID 174736725

IUPACmethyl 3,3-dimethyl-2-(trithiol-4-yl)hexanoate
SMILESCCCC(C)(C)C(C(=O)OC)C1=CSSS1
InChIInChI=1S/C11H18O2S3/c1-5-6-11(2,3)9(10(12)13-4)8-7-14-16-15-8/h7,9H,5-6H2,1-4H3
InChIKeyRBMIGEFPGNCJGD-UHFFFAOYSA-N
MW278.46 g/mol
LogP4.49
Rot. Bonds5

About methyl 3,3-dimethyl-2-(trithiol-4-yl)hexanoate

methyl 3,3-dimethyl-2-(trithiol-4-yl)hexanoate (PubChem CID 174736725) has the molecular formula C11H18O2S3 and a molecular weight of 278.46 g/mol. Its IUPAC name is methyl 3,3-dimethyl-2-(trithiol-4-yl)hexanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-2-(trithiol-4-yl)hexanoate
PubChem CID174736725
Molecular FormulaC11H18O2S3
Molecular Weight278.46 g/mol
Exact Mass278.05
IUPAC Namemethyl 3,3-dimethyl-2-(trithiol-4-yl)hexanoate
SMILESCCCC(C)(C)C(C(=O)OC)C1=CSSS1
InChIInChI=1S/C11H18O2S3/c1-5-6-11(2,3)9(10(12)13-4)8-7-14-16-15-8/h7,9H,5-6H2,1-4H3
InChIKeyRBMIGEFPGNCJGD-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-2-(trithiol-4-yl)hexanoate?
The IUPAC name of methyl 3,3-dimethyl-2-(trithiol-4-yl)hexanoate (CID 174736725) is methyl 3,3-dimethyl-2-(trithiol-4-yl)hexanoate.
What is the SMILES notation for methyl 3,3-dimethyl-2-(trithiol-4-yl)hexanoate?
The canonical SMILES for methyl 3,3-dimethyl-2-(trithiol-4-yl)hexanoate is CCCC(C)(C)C(C(=O)OC)C1=CSSS1.
What is the InChIKey of methyl 3,3-dimethyl-2-(trithiol-4-yl)hexanoate?
The InChIKey is RBMIGEFPGNCJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S3/c1-5-6-11(2,3)9(10(12)13-4)8-7-14-16-15-8/h7,9H,5-6H2,1-4H3.
What are the key properties of methyl 3,3-dimethyl-2-(trithiol-4-yl)hexanoate?
methyl 3,3-dimethyl-2-(trithiol-4-yl)hexanoate has a molecular weight of 278.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-2-(trithiol-4-yl)hexanoate is sourced from PubChem (CID 174736725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).