5-methyl-2-pentyl-1,3-oxathiolane

C9H18OS — CID 20514308

IUPAC5-methyl-2-pentyl-1,3-oxathiolane
SMILESCCCCCC1OC(C)CS1
InChIInChI=1S/C9H18OS/c1-3-4-5-6-9-10-8(2)7-11-9/h8-9H,3-7H2,1-2H3
InChIKeyNNSCQWQSATTXCC-UHFFFAOYSA-N
MW174.31 g/mol
LogP3.04
Rot. Bonds4

About 5-methyl-2-pentyl-1,3-oxathiolane

5-methyl-2-pentyl-1,3-oxathiolane (PubChem CID 20514308) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 5-methyl-2-pentyl-1,3-oxathiolane.

Molecular Properties

Compound Name5-methyl-2-pentyl-1,3-oxathiolane
PubChem CID20514308
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name5-methyl-2-pentyl-1,3-oxathiolane
SMILESCCCCCC1OC(C)CS1
InChIInChI=1S/C9H18OS/c1-3-4-5-6-9-10-8(2)7-11-9/h8-9H,3-7H2,1-2H3
InChIKeyNNSCQWQSATTXCC-UHFFFAOYSA-N
XLogP3.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-pentyl-1,3-oxathiolane?
The IUPAC name of 5-methyl-2-pentyl-1,3-oxathiolane (CID 20514308) is 5-methyl-2-pentyl-1,3-oxathiolane.
What is the SMILES notation for 5-methyl-2-pentyl-1,3-oxathiolane?
The canonical SMILES for 5-methyl-2-pentyl-1,3-oxathiolane is CCCCCC1OC(C)CS1.
What is the InChIKey of 5-methyl-2-pentyl-1,3-oxathiolane?
The InChIKey is NNSCQWQSATTXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-3-4-5-6-9-10-8(2)7-11-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 5-methyl-2-pentyl-1,3-oxathiolane?
5-methyl-2-pentyl-1,3-oxathiolane has a molecular weight of 174.31 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-pentyl-1,3-oxathiolane is sourced from PubChem (CID 20514308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).