S-butyl 2,2-dimethylpropanethioate

C9H18OS — CID 12634487

IUPACS-butyl 2,2-dimethylpropanethioate
SMILESCCCCSC(=O)C(C)(C)C
InChIInChI=1S/C9H18OS/c1-5-6-7-11-8(10)9(2,3)4/h5-7H2,1-4H3
InChIKeyKMXBZURXTAAQOG-UHFFFAOYSA-N
MW174.31 g/mol
LogP3.09
Rot. Bonds3

About S-butyl 2,2-dimethylpropanethioate

S-butyl 2,2-dimethylpropanethioate (PubChem CID 12634487) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is S-butyl 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-butyl 2,2-dimethylpropanethioate
PubChem CID12634487
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC NameS-butyl 2,2-dimethylpropanethioate
SMILESCCCCSC(=O)C(C)(C)C
InChIInChI=1S/C9H18OS/c1-5-6-7-11-8(10)9(2,3)4/h5-7H2,1-4H3
InChIKeyKMXBZURXTAAQOG-UHFFFAOYSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 53.09
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'}

Analyze S-butyl 2,2-dimethylpropanethioate 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

S-hexyl 2,2,2-trifluoroethanethioate
CID 15212559
butylsulfanyl(propylsulfanyl)methanone
CID 101135926
2-(butylsulfanylcarbonyldisulfanyl)-2-methylpropanoic acid
CID 171782264
(E)-2-butylsulfanyl-1-chloro-3,3-dimethylbut-1-ene
CID 134933378
S-butyl nonanethioate
CID 10421399
methyl butylsulfanylformate
CID 18471928
S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate
CID 58533816
S-propyl 2-amino-2-methylpropanethioate;hydrochloride
CID 140881808
S-(2,2-dimethylpropanoylsulfanylmethoxymethyl) 2,2-dimethylpropanethioate
CID 88692137
4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid
CID 141377710
2,3-bis(butylsulfanyl)buta-1,3-diene
CID 87361196
undecylsulfanylformic acid
CID 140960974

Frequently Asked Questions

What is the IUPAC name of S-butyl 2,2-dimethylpropanethioate?
The IUPAC name of S-butyl 2,2-dimethylpropanethioate (CID 12634487) is S-butyl 2,2-dimethylpropanethioate.
What is the SMILES notation for S-butyl 2,2-dimethylpropanethioate?
The canonical SMILES for S-butyl 2,2-dimethylpropanethioate is CCCCSC(=O)C(C)(C)C.
What is the InChIKey of S-butyl 2,2-dimethylpropanethioate?
The InChIKey is KMXBZURXTAAQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-5-6-7-11-8(10)9(2,3)4/h5-7H2,1-4H3.
What are the key properties of S-butyl 2,2-dimethylpropanethioate?
S-butyl 2,2-dimethylpropanethioate has a molecular weight of 174.31 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl 2,2-dimethylpropanethioate is sourced from PubChem (CID 12634487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).