4-heptyl-2-methyl-1,3-oxathiane

C12H24OS — CID 20514320

IUPAC4-heptyl-2-methyl-1,3-oxathiane
SMILESCCCCCCCC1CCOC(C)S1
InChIInChI=1S/C12H24OS/c1-3-4-5-6-7-8-12-9-10-13-11(2)14-12/h11-12H,3-10H2,1-2H3
InChIKeyHOXJZJHXDNSDCE-UHFFFAOYSA-N
MW216.39 g/mol
LogP4.22
Rot. Bonds6

About 4-heptyl-2-methyl-1,3-oxathiane

4-heptyl-2-methyl-1,3-oxathiane (PubChem CID 20514320) has the molecular formula C12H24OS and a molecular weight of 216.39 g/mol. Its IUPAC name is 4-heptyl-2-methyl-1,3-oxathiane.

Molecular Properties

Compound Name4-heptyl-2-methyl-1,3-oxathiane
PubChem CID20514320
Molecular FormulaC12H24OS
Molecular Weight216.39 g/mol
Exact Mass216.15
IUPAC Name4-heptyl-2-methyl-1,3-oxathiane
SMILESCCCCCCCC1CCOC(C)S1
InChIInChI=1S/C12H24OS/c1-3-4-5-6-7-8-12-9-10-13-11(2)14-12/h11-12H,3-10H2,1-2H3
InChIKeyHOXJZJHXDNSDCE-UHFFFAOYSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 54.22
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 4-heptyl-2-methyl-1,3-oxathiane?
The IUPAC name of 4-heptyl-2-methyl-1,3-oxathiane (CID 20514320) is 4-heptyl-2-methyl-1,3-oxathiane.
What is the SMILES notation for 4-heptyl-2-methyl-1,3-oxathiane?
The canonical SMILES for 4-heptyl-2-methyl-1,3-oxathiane is CCCCCCCC1CCOC(C)S1.
What is the InChIKey of 4-heptyl-2-methyl-1,3-oxathiane?
The InChIKey is HOXJZJHXDNSDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24OS/c1-3-4-5-6-7-8-12-9-10-13-11(2)14-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 4-heptyl-2-methyl-1,3-oxathiane?
4-heptyl-2-methyl-1,3-oxathiane has a molecular weight of 216.39 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-2-methyl-1,3-oxathiane is sourced from PubChem (CID 20514320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).