methyl 3,3-dimethyl-6-sulfanylhexanoate

C9H18O2S — CID 22027048

IUPACmethyl 3,3-dimethyl-6-sulfanylhexanoate
SMILESCOC(=O)CC(C)(C)CCCS
InChIInChI=1S/C9H18O2S/c1-9(2,5-4-6-12)7-8(10)11-3/h12H,4-7H2,1-3H3
InChIKeyBXDUALUWFZDBPE-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.29
Rot. Bonds5

About methyl 3,3-dimethyl-6-sulfanylhexanoate

methyl 3,3-dimethyl-6-sulfanylhexanoate (PubChem CID 22027048) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is methyl 3,3-dimethyl-6-sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-6-sulfanylhexanoate
PubChem CID22027048
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Namemethyl 3,3-dimethyl-6-sulfanylhexanoate
SMILESCOC(=O)CC(C)(C)CCCS
InChIInChI=1S/C9H18O2S/c1-9(2,5-4-6-12)7-8(10)11-3/h12H,4-7H2,1-3H3
InChIKeyBXDUALUWFZDBPE-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-6-sulfanylhexanoate?
The IUPAC name of methyl 3,3-dimethyl-6-sulfanylhexanoate (CID 22027048) is methyl 3,3-dimethyl-6-sulfanylhexanoate.
What is the SMILES notation for methyl 3,3-dimethyl-6-sulfanylhexanoate?
The canonical SMILES for methyl 3,3-dimethyl-6-sulfanylhexanoate is COC(=O)CC(C)(C)CCCS.
What is the InChIKey of methyl 3,3-dimethyl-6-sulfanylhexanoate?
The InChIKey is BXDUALUWFZDBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-9(2,5-4-6-12)7-8(10)11-3/h12H,4-7H2,1-3H3.
What are the key properties of methyl 3,3-dimethyl-6-sulfanylhexanoate?
methyl 3,3-dimethyl-6-sulfanylhexanoate has a molecular weight of 190.31 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-6-sulfanylhexanoate is sourced from PubChem (CID 22027048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).