4-methylpentan-2-yloxymethanethioic S-acid

C7H14O2S — CID 56984690

IUPAC4-methylpentan-2-yloxymethanethioic S-acid
SMILESCC(C)CC(C)OC(=O)S
InChIInChI=1S/C7H14O2S/c1-5(2)4-6(3)9-7(8)10/h5-6H,4H2,1-3H3,(H,8,10)
InChIKeySNYUOPKFTGXWOU-UHFFFAOYSA-N
MW162.25 g/mol
LogP2.49
Rot. Bonds3

About 4-methylpentan-2-yloxymethanethioic S-acid

4-methylpentan-2-yloxymethanethioic S-acid (PubChem CID 56984690) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 4-methylpentan-2-yloxymethanethioic S-acid.

Molecular Properties

Compound Name4-methylpentan-2-yloxymethanethioic S-acid
PubChem CID56984690
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name4-methylpentan-2-yloxymethanethioic S-acid
SMILESCC(C)CC(C)OC(=O)S
InChIInChI=1S/C7H14O2S/c1-5(2)4-6(3)9-7(8)10/h5-6H,4H2,1-3H3,(H,8,10)
InChIKeySNYUOPKFTGXWOU-UHFFFAOYSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-4-methylpentan-2-yl] carbonochloridate
CID 92951159
heptan-2-yloxymethanethioic S-acid
CID 174407219
[(2S)-4-methylpentan-2-yl] 2-bromoacetate
CID 56607260
4-methylpentan-2-yl 2-amino-4-methylpentanoate
CID 61277406
bis(4-methylpentan-2-yl) pentanedioate
CID 87115694
4-carboxyoxypentan-2-yl hydrogen carbonate
CID 87735224
4-methylpentan-2-yl 2-(aminomethyl)-3-methylbutanoate
CID 65220441
2-(4-methylpentan-2-yloxy)-2-oxoethanesulfinate
CID 91053919
4-methylpentan-2-yl 2,4,4-trimethylpentanoate
CID 123586780
2,6-dimethylheptan-4-yl hydrogen carbonate
CID 154411359
(4-hydroxy-6-methylheptan-2-yl) 2,2-dimethylpropanoate
CID 174452396
4-methylpentan-2-yl 4-iodosulfanyl-2,4-dimethylpentanoate
CID 146262461

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yloxymethanethioic S-acid?
The IUPAC name of 4-methylpentan-2-yloxymethanethioic S-acid (CID 56984690) is 4-methylpentan-2-yloxymethanethioic S-acid.
What is the SMILES notation for 4-methylpentan-2-yloxymethanethioic S-acid?
The canonical SMILES for 4-methylpentan-2-yloxymethanethioic S-acid is CC(C)CC(C)OC(=O)S.
What is the InChIKey of 4-methylpentan-2-yloxymethanethioic S-acid?
The InChIKey is SNYUOPKFTGXWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-5(2)4-6(3)9-7(8)10/h5-6H,4H2,1-3H3,(H,8,10).
What are the key properties of 4-methylpentan-2-yloxymethanethioic S-acid?
4-methylpentan-2-yloxymethanethioic S-acid has a molecular weight of 162.25 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yloxymethanethioic S-acid is sourced from PubChem (CID 56984690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).