2,2-dimethyloctanethioate

C10H19OS- — CID 18983936

IUPAC2,2-dimethyloctanethioate
SMILESCCCCCCC(C)(C)C(=O)[S-]
InChIInChI=1S/C10H20OS/c1-4-5-6-7-8-10(2,3)9(11)12/h4-8H2,1-3H3,(H,11,12)/p-1
InChIKeyBZMQRVKBAYKHLZ-UHFFFAOYSA-M
MW187.33 g/mol
LogP3.06
Rot. Bonds6

About 2,2-dimethyloctanethioate

2,2-dimethyloctanethioate (PubChem CID 18983936) has the molecular formula C10H19OS- and a molecular weight of 187.33 g/mol. Its IUPAC name is 2,2-dimethyloctanethioate.

Molecular Properties

Compound Name2,2-dimethyloctanethioate
PubChem CID18983936
Molecular FormulaC10H19OS-
Molecular Weight187.33 g/mol
Exact Mass187.12
IUPAC Name2,2-dimethyloctanethioate
SMILESCCCCCCC(C)(C)C(=O)[S-]
InChIInChI=1S/C10H20OS/c1-4-5-6-7-8-10(2,3)9(11)12/h4-8H2,1-3H3,(H,11,12)/p-1
InChIKeyBZMQRVKBAYKHLZ-UHFFFAOYSA-M
XLogP3.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 2,2-dimethyloctanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethylhexadecanamide
CID 23297438
2,2-dimethyldocosanoic acid
CID 23471202
2,2-dimethyldecanamide
CID 22596903
tris(2,2-dimethyldecanoic acid);neodymium
CID 162514792
2,2-dimethyldodecanoyl chloride
CID 15656432
magnesium;2,2-dimethyloctanoic acid;hydride
CID 173414745
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
2-heptyl-2-methylpropanedioic acid
CID 89147986
N-hydroxy-2,2-dimethylheptadecanamide
CID 138558717
N,2,2-trimethyloctadecanamide
CID 158817445
copper(1+);2,2-dimethylheptanoate
CID 159491834
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyloctanethioate?
The IUPAC name of 2,2-dimethyloctanethioate (CID 18983936) is 2,2-dimethyloctanethioate.
What is the SMILES notation for 2,2-dimethyloctanethioate?
The canonical SMILES for 2,2-dimethyloctanethioate is CCCCCCC(C)(C)C(=O)[S-].
What is the InChIKey of 2,2-dimethyloctanethioate?
The InChIKey is BZMQRVKBAYKHLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20OS/c1-4-5-6-7-8-10(2,3)9(11)12/h4-8H2,1-3H3,(H,11,12)/p-1.
What are the key properties of 2,2-dimethyloctanethioate?
2,2-dimethyloctanethioate has a molecular weight of 187.33 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyloctanethioate is sourced from PubChem (CID 18983936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).