3-methylsulfanyldecan-2-one

C11H22OS — CID 13111915

IUPAC3-methylsulfanyldecan-2-one
SMILESCCCCCCCC(SC)C(C)=O
InChIInChI=1S/C11H22OS/c1-4-5-6-7-8-9-11(13-3)10(2)12/h11H,4-9H2,1-3H3
InChIKeyGVYMZQPPVMRNKZ-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.67
Rot. Bonds8

About 3-methylsulfanyldecan-2-one

3-methylsulfanyldecan-2-one (PubChem CID 13111915) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 3-methylsulfanyldecan-2-one.

Molecular Properties

Compound Name3-methylsulfanyldecan-2-one
PubChem CID13111915
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name3-methylsulfanyldecan-2-one
SMILESCCCCCCCC(SC)C(C)=O
InChIInChI=1S/C11H22OS/c1-4-5-6-7-8-9-11(13-3)10(2)12/h11H,4-9H2,1-3H3
InChIKeyGVYMZQPPVMRNKZ-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethylsulfanylheptan-2-one
CID 15473446
3-pentylnonan-2-one
CID 21290467
O-ethyl 2-oxoundecan-3-ylsulfanylmethanethioate
CID 19006196
tert-butyl 8-methylsulfanyl-9-oxodecanoate
CID 71396422
2-acetylsulfanylhexadecanoic acid
CID 118540049
2-acetylsulfanyloctanoic acid
CID 87865763
1-methylsulfanylhexyl acetate
CID 135365333
3-methyloctadecan-2-one
CID 89177698
3-methyltridecan-2-one
CID 58341645
3-methylundecan-2-one
CID 12634600
3-butylundecan-2-one
CID 10922232
3-hydroxydecan-2-one
CID 12524096

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyldecan-2-one?
The IUPAC name of 3-methylsulfanyldecan-2-one (CID 13111915) is 3-methylsulfanyldecan-2-one.
What is the SMILES notation for 3-methylsulfanyldecan-2-one?
The canonical SMILES for 3-methylsulfanyldecan-2-one is CCCCCCCC(SC)C(C)=O.
What is the InChIKey of 3-methylsulfanyldecan-2-one?
The InChIKey is GVYMZQPPVMRNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-4-5-6-7-8-9-11(13-3)10(2)12/h11H,4-9H2,1-3H3.
What are the key properties of 3-methylsulfanyldecan-2-one?
3-methylsulfanyldecan-2-one has a molecular weight of 202.36 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyldecan-2-one is sourced from PubChem (CID 13111915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).