1-tert-butylsulfanyl-3-methylhexan-2-one

C11H22OS — CID 107896295

IUPAC1-tert-butylsulfanyl-3-methylhexan-2-one
SMILESCCCC(C)C(=O)CSC(C)(C)C
InChIInChI=1S/C11H22OS/c1-6-7-9(2)10(12)8-13-11(3,4)5/h9H,6-8H2,1-5H3
InChIKeyANVRLROKLIYACO-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.52
Rot. Bonds5

About 1-tert-butylsulfanyl-3-methylhexan-2-one

1-tert-butylsulfanyl-3-methylhexan-2-one (PubChem CID 107896295) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-methylhexan-2-one.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-methylhexan-2-one
PubChem CID107896295
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name1-tert-butylsulfanyl-3-methylhexan-2-one
SMILESCCCC(C)C(=O)CSC(C)(C)C
InChIInChI=1S/C11H22OS/c1-6-7-9(2)10(12)8-13-11(3,4)5/h9H,6-8H2,1-5H3
InChIKeyANVRLROKLIYACO-UHFFFAOYSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-methylheptan-3-one
CID 12696684
2,5-dimethyloctan-4-one
CID 88817499
neodymium;tris(2,2,5-trimethyloctane-3,4-dione)
CID 175833712
(4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one
CID 162100012
1-hydroxy-4-methylheptan-3-one
CID 87401678
(6S)-4,6-dimethylnonan-5-one
CID 177467625
methyl 4-tert-butylsulfanyl-3-oxo-2-propan-2-ylbutanoate
CID 65132475
2-ethoxy-2,4-dimethylheptan-3-one
CID 107896398
2,2,5-trimethyloctane-3,4-dione
CID 11191887
2-tert-butylsulfanyl-N-[2-(2-hydroxyethyl)pentyl]acetamide
CID 113248427
λ2-plumbane;bis(2,2,5-trimethyloctane-3,4-dione)
CID 173200803
1-(ethylamino)-3-methylhexan-2-one
CID 107889963

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-methylhexan-2-one?
The IUPAC name of 1-tert-butylsulfanyl-3-methylhexan-2-one (CID 107896295) is 1-tert-butylsulfanyl-3-methylhexan-2-one.
What is the SMILES notation for 1-tert-butylsulfanyl-3-methylhexan-2-one?
The canonical SMILES for 1-tert-butylsulfanyl-3-methylhexan-2-one is CCCC(C)C(=O)CSC(C)(C)C.
What is the InChIKey of 1-tert-butylsulfanyl-3-methylhexan-2-one?
The InChIKey is ANVRLROKLIYACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-6-7-9(2)10(12)8-13-11(3,4)5/h9H,6-8H2,1-5H3.
What are the key properties of 1-tert-butylsulfanyl-3-methylhexan-2-one?
1-tert-butylsulfanyl-3-methylhexan-2-one has a molecular weight of 202.36 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-methylhexan-2-one is sourced from PubChem (CID 107896295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).