4-(3-methylbutan-2-ylsulfanyl)pentan-2-one

C10H20OS — CID 107752586

IUPAC4-(3-methylbutan-2-ylsulfanyl)pentan-2-one
SMILESCC(=O)CC(C)SC(C)C(C)C
InChIInChI=1S/C10H20OS/c1-7(2)10(5)12-9(4)6-8(3)11/h7,9-10H,6H2,1-5H3
InChIKeyDONIUWVNILMABS-UHFFFAOYSA-N
MW188.34 g/mol
LogP3.13
Rot. Bonds5

About 4-(3-methylbutan-2-ylsulfanyl)pentan-2-one

4-(3-methylbutan-2-ylsulfanyl)pentan-2-one (PubChem CID 107752586) has the molecular formula C10H20OS and a molecular weight of 188.34 g/mol. Its IUPAC name is 4-(3-methylbutan-2-ylsulfanyl)pentan-2-one.

Molecular Properties

Compound Name4-(3-methylbutan-2-ylsulfanyl)pentan-2-one
PubChem CID107752586
Molecular FormulaC10H20OS
Molecular Weight188.34 g/mol
Exact Mass188.12
IUPAC Name4-(3-methylbutan-2-ylsulfanyl)pentan-2-one
SMILESCC(=O)CC(C)SC(C)C(C)C
InChIInChI=1S/C10H20OS/c1-7(2)10(5)12-9(4)6-8(3)11/h7,9-10H,6H2,1-5H3
InChIKeyDONIUWVNILMABS-UHFFFAOYSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Butanethioic acid, 3-methyl-, S-(1-methylpropyl) ester
CID 102815
Butanethioic acid, 3-methyl-, S-(1-methylethyl) ester
CID 118641
Butanethioic acid, 2-methyl-, S-(1-methylpropyl) ester
CID 118147
1-(Thian-4-yl)ethan-1-one
CID 18715066
4-(Butylthio)-4-methylpentan-2-one
CID 3024239
4-(Cyclopentylsulfanyl)pentan-2-one
CID 64728269
3-[(Methylsulfanyl)methyl]cyclobutan-1-one
CID 170910069
3-(Ethylthiomethyl)-2-butanone
CID 12500865
1-Ethylsulfanylhexan-3-one
CID 12530331
2,2,5-Trimethyl-4-oxotetrahydrothiapyran
CID 13012625
3-Tert-butylsulfanylbutan-2-one
CID 14338025
3,3'-[Sulfanediylbis(methylene)]di(butan-2-one)
CID 15219956

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutan-2-ylsulfanyl)pentan-2-one?
The IUPAC name of 4-(3-methylbutan-2-ylsulfanyl)pentan-2-one (CID 107752586) is 4-(3-methylbutan-2-ylsulfanyl)pentan-2-one.
What is the SMILES notation for 4-(3-methylbutan-2-ylsulfanyl)pentan-2-one?
The canonical SMILES for 4-(3-methylbutan-2-ylsulfanyl)pentan-2-one is CC(=O)CC(C)SC(C)C(C)C.
What is the InChIKey of 4-(3-methylbutan-2-ylsulfanyl)pentan-2-one?
The InChIKey is DONIUWVNILMABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS/c1-7(2)10(5)12-9(4)6-8(3)11/h7,9-10H,6H2,1-5H3.
What are the key properties of 4-(3-methylbutan-2-ylsulfanyl)pentan-2-one?
4-(3-methylbutan-2-ylsulfanyl)pentan-2-one has a molecular weight of 188.34 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutan-2-ylsulfanyl)pentan-2-one is sourced from PubChem (CID 107752586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).