3-(sulfanylmethyl)heptan-4-one

C8H16OS — CID 57426449

IUPAC3-(sulfanylmethyl)heptan-4-one
SMILESCCCC(=O)C(CC)CS
InChIInChI=1S/C8H16OS/c1-3-5-8(9)7(4-2)6-10/h7,10H,3-6H2,1-2H3
InChIKeyZLVDUXRGEAXCNS-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.31
Rot. Bonds5

About 3-(sulfanylmethyl)heptan-4-one

3-(sulfanylmethyl)heptan-4-one (PubChem CID 57426449) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 3-(sulfanylmethyl)heptan-4-one.

Molecular Properties

Compound Name3-(sulfanylmethyl)heptan-4-one
PubChem CID57426449
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name3-(sulfanylmethyl)heptan-4-one
SMILESCCCC(=O)C(CC)CS
InChIInChI=1S/C8H16OS/c1-3-5-8(9)7(4-2)6-10/h7,10H,3-6H2,1-2H3
InChIKeyZLVDUXRGEAXCNS-UHFFFAOYSA-N
XLogP2.31
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(sulfanylmethyl)heptan-4-one?
The IUPAC name of 3-(sulfanylmethyl)heptan-4-one (CID 57426449) is 3-(sulfanylmethyl)heptan-4-one.
What is the SMILES notation for 3-(sulfanylmethyl)heptan-4-one?
The canonical SMILES for 3-(sulfanylmethyl)heptan-4-one is CCCC(=O)C(CC)CS.
What is the InChIKey of 3-(sulfanylmethyl)heptan-4-one?
The InChIKey is ZLVDUXRGEAXCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-3-5-8(9)7(4-2)6-10/h7,10H,3-6H2,1-2H3.
What are the key properties of 3-(sulfanylmethyl)heptan-4-one?
3-(sulfanylmethyl)heptan-4-one has a molecular weight of 160.28 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(sulfanylmethyl)heptan-4-one is sourced from PubChem (CID 57426449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).