(4S)-2-methyl-4-methylsulfanylheptan-3-one

C9H18OS — CID 142011947

IUPAC(4S)-2-methyl-4-methylsulfanylheptan-3-one
SMILESCCC[C@H](SC)C(=O)C(C)C
InChIInChI=1S/C9H18OS/c1-5-6-8(11-4)9(10)7(2)3/h7-8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyXJTJNNSRSCWHLG-QMMMGPOBSA-N
MW174.31 g/mol
LogP2.74
Rot. Bonds5

About (4S)-2-methyl-4-methylsulfanylheptan-3-one

(4S)-2-methyl-4-methylsulfanylheptan-3-one (PubChem CID 142011947) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is (4S)-2-methyl-4-methylsulfanylheptan-3-one.

Molecular Properties

Compound Name(4S)-2-methyl-4-methylsulfanylheptan-3-one
PubChem CID142011947
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name(4S)-2-methyl-4-methylsulfanylheptan-3-one
SMILESCCC[C@H](SC)C(=O)C(C)C
InChIInChI=1S/C9H18OS/c1-5-6-8(11-4)9(10)7(2)3/h7-8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyXJTJNNSRSCWHLG-QMMMGPOBSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-2,4-dimethylheptan-3-one
CID 6999069
(6S)-4,6-dimethylnonan-5-one
CID 177467625
4-(2-fluoroethyl)-2-methylheptan-3-one
CID 166106889
4-butyl-2-methyloctan-3-one
CID 171426152
ethyl 2-butan-2-ylsulfanylpentanoate
CID 83038270
ethyl 2-propan-2-ylsulfanylpentanoate
CID 83037913
3-methylsulfanyldecan-2-one
CID 13111915
(2R)-2-ethylsulfanylpentanoic acid
CID 1201456
2,4-dimethyl-1-methylsulfanylpentan-3-one
CID 59753274
methyl 2-methylsulfanylhexanoate
CID 115659192
4-butyl-2-methyldecan-3-one
CID 130218662
2,4-dimethyldecan-3-one
CID 79298815

Frequently Asked Questions

What is the IUPAC name of (4S)-2-methyl-4-methylsulfanylheptan-3-one?
The IUPAC name of (4S)-2-methyl-4-methylsulfanylheptan-3-one (CID 142011947) is (4S)-2-methyl-4-methylsulfanylheptan-3-one.
What is the SMILES notation for (4S)-2-methyl-4-methylsulfanylheptan-3-one?
The canonical SMILES for (4S)-2-methyl-4-methylsulfanylheptan-3-one is CCC[C@H](SC)C(=O)C(C)C.
What is the InChIKey of (4S)-2-methyl-4-methylsulfanylheptan-3-one?
The InChIKey is XJTJNNSRSCWHLG-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18OS/c1-5-6-8(11-4)9(10)7(2)3/h7-8H,5-6H2,1-4H3/t8-/m0/s1.
What are the key properties of (4S)-2-methyl-4-methylsulfanylheptan-3-one?
(4S)-2-methyl-4-methylsulfanylheptan-3-one has a molecular weight of 174.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methyl-4-methylsulfanylheptan-3-one is sourced from PubChem (CID 142011947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).