3-ethylsulfanylheptan-2-one

C9H18OS — CID 15473446

IUPAC3-ethylsulfanylheptan-2-one
SMILESCCCCC(SCC)C(C)=O
InChIInChI=1S/C9H18OS/c1-4-6-7-9(8(3)10)11-5-2/h9H,4-7H2,1-3H3
InChIKeyPDOXAZAKELBLPB-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.89
Rot. Bonds6

About 3-ethylsulfanylheptan-2-one

3-ethylsulfanylheptan-2-one (PubChem CID 15473446) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 3-ethylsulfanylheptan-2-one.

Molecular Properties

Compound Name3-ethylsulfanylheptan-2-one
PubChem CID15473446
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name3-ethylsulfanylheptan-2-one
SMILESCCCCC(SCC)C(C)=O
InChIInChI=1S/C9H18OS/c1-4-6-7-9(8(3)10)11-5-2/h9H,4-7H2,1-3H3
InChIKeyPDOXAZAKELBLPB-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methylsulfanyldecan-2-one
CID 13111915
(2R)-2-ethylsulfanylpentanoic acid
CID 1201456
2-ethylsulfanylhexanedioic acid
CID 102267605
2-butan-2-ylsulfanylhexanoic acid
CID 20975706
sodium 2-ethylsulfanylpentanoate
CID 24840937
2-oxoheptan-3-ylcarbamic acid
CID 87957715
3-butylundecan-2-one
CID 10922232
O-ethyl 2-oxoundecan-3-ylsulfanylmethanethioate
CID 19006196
2-dodecylsulfanylhexanoic acid
CID 89266983
2-(disulfanyl)undecanoic acid
CID 141134251
methyl 2-methylsulfanylhexanoate
CID 115659192
2-hexadecylsulfanylhexanoic acid
CID 58722589

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanylheptan-2-one?
The IUPAC name of 3-ethylsulfanylheptan-2-one (CID 15473446) is 3-ethylsulfanylheptan-2-one.
What is the SMILES notation for 3-ethylsulfanylheptan-2-one?
The canonical SMILES for 3-ethylsulfanylheptan-2-one is CCCCC(SCC)C(C)=O.
What is the InChIKey of 3-ethylsulfanylheptan-2-one?
The InChIKey is PDOXAZAKELBLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-4-6-7-9(8(3)10)11-5-2/h9H,4-7H2,1-3H3.
What are the key properties of 3-ethylsulfanylheptan-2-one?
3-ethylsulfanylheptan-2-one has a molecular weight of 174.31 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanylheptan-2-one is sourced from PubChem (CID 15473446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).