3-methylsulfanylheptanal

C8H16OS — CID 57350395

IUPAC3-methylsulfanylheptanal
SMILESCCCCC(CC=O)SC
InChIInChI=1S/C8H16OS/c1-3-4-5-8(10-2)6-7-9/h7-8H,3-6H2,1-2H3
InChIKeyRQOSXGWCILNIKB-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.50
Rot. Bonds6

About 3-methylsulfanylheptanal

3-methylsulfanylheptanal (PubChem CID 57350395) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 3-methylsulfanylheptanal.

Molecular Properties

Compound Name3-methylsulfanylheptanal
PubChem CID57350395
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name3-methylsulfanylheptanal
SMILESCCCCC(CC=O)SC
InChIInChI=1S/C8H16OS/c1-3-4-5-8(10-2)6-7-9/h7-8H,3-6H2,1-2H3
InChIKeyRQOSXGWCILNIKB-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylheptanal?
The IUPAC name of 3-methylsulfanylheptanal (CID 57350395) is 3-methylsulfanylheptanal.
What is the SMILES notation for 3-methylsulfanylheptanal?
The canonical SMILES for 3-methylsulfanylheptanal is CCCCC(CC=O)SC.
What is the InChIKey of 3-methylsulfanylheptanal?
The InChIKey is RQOSXGWCILNIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-3-4-5-8(10-2)6-7-9/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-methylsulfanylheptanal?
3-methylsulfanylheptanal has a molecular weight of 160.28 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylheptanal is sourced from PubChem (CID 57350395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).