S-heptan-3-yl ethanethioate

C9H18OS — CID 135010806

IUPACS-heptan-3-yl ethanethioate
SMILESCCCCC(CC)SC(C)=O
InChIInChI=1S/C9H18OS/c1-4-6-7-9(5-2)11-8(3)10/h9H,4-7H2,1-3H3
InChIKeyPJTMSPZTRNEQFI-UHFFFAOYSA-N
MW174.31 g/mol
LogP3.23
Rot. Bonds5

About S-heptan-3-yl ethanethioate

S-heptan-3-yl ethanethioate (PubChem CID 135010806) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is S-heptan-3-yl ethanethioate.

Molecular Properties

Compound NameS-heptan-3-yl ethanethioate
PubChem CID135010806
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC NameS-heptan-3-yl ethanethioate
SMILESCCCCC(CC)SC(C)=O
InChIInChI=1S/C9H18OS/c1-4-6-7-9(5-2)11-8(3)10/h9H,4-7H2,1-3H3
InChIKeyPJTMSPZTRNEQFI-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[(4R)-2-oxooctan-4-yl] ethanethioate
CID 177496726
S-pentadecan-7-yl ethanethioate
CID 171608325
S-[(3R)-1-methoxyheptan-3-yl] ethanethioate
CID 12009859
bis(acetylsulfanyl)methyl-tributylphosphanium
CID 10573102
S-hexadecan-3-yl (2S)-2-aminopropanethioate
CID 57151593
3-methylsulfanylheptane;propane
CID 162726510
2-octan-3-ylsulfanylacetic acid
CID 146585944
2-acetylsulfanylhexadecanoic acid
CID 118540049
2-acetylsulfanyloctanoic acid
CID 87865763
S-triacontan-13-yl propanethioate
CID 57225678
3-octan-3-ylsulfanyloctane
CID 15742914
3-(heptan-3-ylsulfanylmethyl)heptane
CID 134593171

Frequently Asked Questions

What is the IUPAC name of S-heptan-3-yl ethanethioate?
The IUPAC name of S-heptan-3-yl ethanethioate (CID 135010806) is S-heptan-3-yl ethanethioate.
What is the SMILES notation for S-heptan-3-yl ethanethioate?
The canonical SMILES for S-heptan-3-yl ethanethioate is CCCCC(CC)SC(C)=O.
What is the InChIKey of S-heptan-3-yl ethanethioate?
The InChIKey is PJTMSPZTRNEQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-4-6-7-9(5-2)11-8(3)10/h9H,4-7H2,1-3H3.
What are the key properties of S-heptan-3-yl ethanethioate?
S-heptan-3-yl ethanethioate has a molecular weight of 174.31 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-heptan-3-yl ethanethioate is sourced from PubChem (CID 135010806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).