3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanylhexanal

C16H30O2S — CID 170318577

IUPAC3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanylhexanal
SMILESCCCC(CC=O)SC(C(C)C)C1CC(C)CCO1
InChIInChI=1S/C16H30O2S/c1-5-6-14(7-9-17)19-16(12(2)3)15-11-13(4)8-10-18-15/h9,12-16H,5-8,10-11H2,1-4H3
InChIKeyGYGLRAPBSCKXIT-UHFFFAOYSA-N
MW286.48 g/mol
LogP4.32
Rot. Bonds8

About 3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanylhexanal

3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanylhexanal (PubChem CID 170318577) has the molecular formula C16H30O2S and a molecular weight of 286.48 g/mol. Its IUPAC name is 3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanylhexanal.

Molecular Properties

Compound Name3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanylhexanal
PubChem CID170318577
Molecular FormulaC16H30O2S
Molecular Weight286.48 g/mol
Exact Mass286.20
IUPAC Name3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanylhexanal
SMILESCCCC(CC=O)SC(C(C)C)C1CC(C)CCO1
InChIInChI=1S/C16H30O2S/c1-5-6-14(7-9-17)19-16(12(2)3)15-11-13(4)8-10-18-15/h9,12-16H,5-8,10-11H2,1-4H3
InChIKeyGYGLRAPBSCKXIT-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanylhexanal?
The IUPAC name of 3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanylhexanal (CID 170318577) is 3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanylhexanal.
What is the SMILES notation for 3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanylhexanal?
The canonical SMILES for 3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanylhexanal is CCCC(CC=O)SC(C(C)C)C1CC(C)CCO1.
What is the InChIKey of 3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanylhexanal?
The InChIKey is GYGLRAPBSCKXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2S/c1-5-6-14(7-9-17)19-16(12(2)3)15-11-13(4)8-10-18-15/h9,12-16H,5-8,10-11H2,1-4H3.
What are the key properties of 3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanylhexanal?
3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanylhexanal has a molecular weight of 286.48 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanylhexanal is sourced from PubChem (CID 170318577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).