3-methylsulfinyloctane

C9H20OS — CID 90756685

IUPAC3-methylsulfinyloctane
SMILESCCCCCC(CC)S(C)=O
InChIInChI=1S/C9H20OS/c1-4-6-7-8-9(5-2)11(3)10/h9H,4-8H2,1-3H3
InChIKeyRHQZJSWTONAFCE-UHFFFAOYSA-N
MW176.32 g/mol
LogP2.72
Rot. Bonds6

About 3-methylsulfinyloctane

3-methylsulfinyloctane (PubChem CID 90756685) has the molecular formula C9H20OS and a molecular weight of 176.32 g/mol. Its IUPAC name is 3-methylsulfinyloctane.

Molecular Properties

Compound Name3-methylsulfinyloctane
PubChem CID90756685
Molecular FormulaC9H20OS
Molecular Weight176.32 g/mol
Exact Mass176.12
IUPAC Name3-methylsulfinyloctane
SMILESCCCCCC(CC)S(C)=O
InChIInChI=1S/C9H20OS/c1-4-6-7-8-9(5-2)11(3)10/h9H,4-8H2,1-3H3
InChIKeyRHQZJSWTONAFCE-UHFFFAOYSA-N
XLogP2.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-icosan-3-ylsulfinylbutan-1-ol
CID 23338529
tridecane-6,8-disulfinic acid
CID 57035995
decane-4-sulfinic acid
CID 57421684
2-methylsulfinylheptanal
CID 88829548
methyl tridecane-6-sulfinate
CID 134426825
1-methylsulfinyl-1-methylsulfonyltridecane
CID 134878680
nonane-3,7-disulfinate
CID 57226459
2-hexadecan-5-ylsulfinylethanol
CID 23338530
3-phosphorosoicosane
CID 88666329
heptane-2-sulfinate
CID 57081380
1-hydroperoxyheptadecane-9-sulfinic acid
CID 129212318
4-ethylhexadecane
CID 528433

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinyloctane?
The IUPAC name of 3-methylsulfinyloctane (CID 90756685) is 3-methylsulfinyloctane.
What is the SMILES notation for 3-methylsulfinyloctane?
The canonical SMILES for 3-methylsulfinyloctane is CCCCCC(CC)S(C)=O.
What is the InChIKey of 3-methylsulfinyloctane?
The InChIKey is RHQZJSWTONAFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20OS/c1-4-6-7-8-9(5-2)11(3)10/h9H,4-8H2,1-3H3.
What are the key properties of 3-methylsulfinyloctane?
3-methylsulfinyloctane has a molecular weight of 176.32 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinyloctane is sourced from PubChem (CID 90756685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).