[(2R)-2,4-dimethylpentyl]-methyl-methylidene-oxo-λ6-sulfane

C9H20OS — CID 158555993

IUPAC[(2R)-2,4-dimethylpentyl]-methyl-methylidene-oxo-λ6-sulfane
SMILESC=S(C)(=O)C[C@H](C)CC(C)C
InChIInChI=1S/C9H20OS/c1-8(2)6-9(3)7-11(4,5)10/h8-9H,4,6-7H2,1-3,5H3/t9-,11?/m1/s1
InChIKeyJMMPFLBNTKIOII-BFHBGLAWSA-N
MW176.32 g/mol
LogP2.01
Rot. Bonds4

About [(2R)-2,4-dimethylpentyl]-methyl-methylidene-oxo-λ6-sulfane

[(2R)-2,4-dimethylpentyl]-methyl-methylidene-oxo-λ6-sulfane (PubChem CID 158555993) has the molecular formula C9H20OS and a molecular weight of 176.32 g/mol. Its IUPAC name is [(2R)-2,4-dimethylpentyl]-methyl-methylidene-oxo-λ6-sulfane.

Molecular Properties

Compound Name[(2R)-2,4-dimethylpentyl]-methyl-methylidene-oxo-λ6-sulfane
PubChem CID158555993
Molecular FormulaC9H20OS
Molecular Weight176.32 g/mol
Exact Mass176.12
IUPAC Name[(2R)-2,4-dimethylpentyl]-methyl-methylidene-oxo-λ6-sulfane
SMILESC=S(C)(=O)C[C@H](C)CC(C)C
InChIInChI=1S/C9H20OS/c1-8(2)6-9(3)7-11(4,5)10/h8-9H,4,6-7H2,1-3,5H3/t9-,11?/m1/s1
InChIKeyJMMPFLBNTKIOII-BFHBGLAWSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 24407
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6-Methyl-1-methylsulfinylheptane
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3-(Methylsulfinylmethyl)heptane
CID 18714652
1-Methylidene-2-propan-2-ylthiolane 1-oxide
CID 23594028
2-Methyl-2-methylsulfinylpentane
CID 24875476
2-Methyl-1-(2-methylpentylsulfinyl)pentane
CID 54319763
1-Ethylsulfinyl-4-methylpentane
CID 54366923
3-(Methylsulfinylmethyl)pentane
CID 57611159
3-Methyl-1-propan-2-ylsulfinylbutane
CID 57666577
4,4-Dimethyl-1-methylsulfinylpentane
CID 57970631
1-Methylidene-3-propan-2-ylthiolane 1-oxide
CID 58368240

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,4-dimethylpentyl]-methyl-methylidene-oxo-λ6-sulfane?
The IUPAC name of [(2R)-2,4-dimethylpentyl]-methyl-methylidene-oxo-λ6-sulfane (CID 158555993) is [(2R)-2,4-dimethylpentyl]-methyl-methylidene-oxo-λ6-sulfane.
What is the SMILES notation for [(2R)-2,4-dimethylpentyl]-methyl-methylidene-oxo-λ6-sulfane?
The canonical SMILES for [(2R)-2,4-dimethylpentyl]-methyl-methylidene-oxo-λ6-sulfane is C=S(C)(=O)C[C@H](C)CC(C)C.
What is the InChIKey of [(2R)-2,4-dimethylpentyl]-methyl-methylidene-oxo-λ6-sulfane?
The InChIKey is JMMPFLBNTKIOII-BFHBGLAWSA-N. The full InChI is InChI=1S/C9H20OS/c1-8(2)6-9(3)7-11(4,5)10/h8-9H,4,6-7H2,1-3,5H3/t9-,11?/m1/s1.
What are the key properties of [(2R)-2,4-dimethylpentyl]-methyl-methylidene-oxo-λ6-sulfane?
[(2R)-2,4-dimethylpentyl]-methyl-methylidene-oxo-λ6-sulfane has a molecular weight of 176.32 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,4-dimethylpentyl]-methyl-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 158555993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).