4,4-dimethyl-2-[(E)-prop-1-enyl]-1,3-oxathiane

C9H16OS — CID 101101518

IUPAC4,4-dimethyl-2-[(E)-prop-1-enyl]-1,3-oxathiane
SMILESC/C=C/C1OCCC(C)(C)S1
InChIInChI=1S/C9H16OS/c1-4-5-8-10-7-6-9(2,3)11-8/h4-5,8H,6-7H2,1-3H3/b5-4+
InChIKeyGMWBXUNHZVMEBY-SNAWJCMRSA-N
MW172.29 g/mol
LogP2.82
Rot. Bonds1

About 4,4-dimethyl-2-[(E)-prop-1-enyl]-1,3-oxathiane

4,4-dimethyl-2-[(E)-prop-1-enyl]-1,3-oxathiane (PubChem CID 101101518) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(E)-prop-1-enyl]-1,3-oxathiane.

Molecular Properties

Compound Name4,4-dimethyl-2-[(E)-prop-1-enyl]-1,3-oxathiane
PubChem CID101101518
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name4,4-dimethyl-2-[(E)-prop-1-enyl]-1,3-oxathiane
SMILESC/C=C/C1OCCC(C)(C)S1
InChIInChI=1S/C9H16OS/c1-4-5-8-10-7-6-9(2,3)11-8/h4-5,8H,6-7H2,1-3H3/b5-4+
InChIKeyGMWBXUNHZVMEBY-SNAWJCMRSA-N
XLogP2.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(E)-prop-1-enyl]-1,3-oxathiane?
The IUPAC name of 4,4-dimethyl-2-[(E)-prop-1-enyl]-1,3-oxathiane (CID 101101518) is 4,4-dimethyl-2-[(E)-prop-1-enyl]-1,3-oxathiane.
What is the SMILES notation for 4,4-dimethyl-2-[(E)-prop-1-enyl]-1,3-oxathiane?
The canonical SMILES for 4,4-dimethyl-2-[(E)-prop-1-enyl]-1,3-oxathiane is C/C=C/C1OCCC(C)(C)S1.
What is the InChIKey of 4,4-dimethyl-2-[(E)-prop-1-enyl]-1,3-oxathiane?
The InChIKey is GMWBXUNHZVMEBY-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H16OS/c1-4-5-8-10-7-6-9(2,3)11-8/h4-5,8H,6-7H2,1-3H3/b5-4+.
What are the key properties of 4,4-dimethyl-2-[(E)-prop-1-enyl]-1,3-oxathiane?
4,4-dimethyl-2-[(E)-prop-1-enyl]-1,3-oxathiane has a molecular weight of 172.29 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(E)-prop-1-enyl]-1,3-oxathiane is sourced from PubChem (CID 101101518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).