4,4-dimethyl-2-[(E)-4-methylpent-2-en-2-yl]-1,3-oxathiane

C12H22OS — CID 20582801

IUPAC4,4-dimethyl-2-[(E)-4-methylpent-2-en-2-yl]-1,3-oxathiane
SMILESC/C(=C\C(C)C)C1OCCC(C)(C)S1
InChIInChI=1S/C12H22OS/c1-9(2)8-10(3)11-13-7-6-12(4,5)14-11/h8-9,11H,6-7H2,1-5H3/b10-8+
InChIKeyCTJRRKUYCRZBGH-CSKARUKUSA-N
MW214.37 g/mol
LogP3.85
Rot. Bonds2

About 4,4-dimethyl-2-[(E)-4-methylpent-2-en-2-yl]-1,3-oxathiane

4,4-dimethyl-2-[(E)-4-methylpent-2-en-2-yl]-1,3-oxathiane (PubChem CID 20582801) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(E)-4-methylpent-2-en-2-yl]-1,3-oxathiane.

Molecular Properties

Compound Name4,4-dimethyl-2-[(E)-4-methylpent-2-en-2-yl]-1,3-oxathiane
PubChem CID20582801
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name4,4-dimethyl-2-[(E)-4-methylpent-2-en-2-yl]-1,3-oxathiane
SMILESC/C(=C\C(C)C)C1OCCC(C)(C)S1
InChIInChI=1S/C12H22OS/c1-9(2)8-10(3)11-13-7-6-12(4,5)14-11/h8-9,11H,6-7H2,1-5H3/b10-8+
InChIKeyCTJRRKUYCRZBGH-CSKARUKUSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-Dimethyl-2-(2-methylprop-1-enyl)-1,3-oxathiane
CID 18539816
4-(2-Methoxyethylidene)thiane
CID 59255544
4,4-Dimethyl-2-(4-methylpent-2-en-2-yl)-1,3-oxathiane
CID 73688541
4-(methylsulfanylmethyl)-3,6-dihydro-2H-pyran
CID 123542016
5-(1-ethylsulfanylethyl)-3,6-dihydro-2H-pyran
CID 130224435
3-(1-Ethylsulfanylethyl)-4-propan-2-yl-2,5-dihydrofuran
CID 135224174
4-methylsulfanyl-5-propan-2-yl-3,6-dihydro-2H-pyran
CID 167163593
1-[[3-Methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methyl]cyclopenta-1,3-diene
CID 172547843
2-[(E)-2-methylhept-1-enyl]-1,3-oxathiane
CID 13596926
4,4-dimethyl-2-[(E)-prop-1-enyl]-1,3-oxathiane
CID 101101518
4-Methyl-1-oxa-9-thiaspiro[5.5]undec-4-ene
CID 102531157
5-(3,6-dihydro-2H-thiopyran-5-ylmethoxymethyl)-3,6-dihydro-2H-thiopyran
CID 117058943

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(E)-4-methylpent-2-en-2-yl]-1,3-oxathiane?
The IUPAC name of 4,4-dimethyl-2-[(E)-4-methylpent-2-en-2-yl]-1,3-oxathiane (CID 20582801) is 4,4-dimethyl-2-[(E)-4-methylpent-2-en-2-yl]-1,3-oxathiane.
What is the SMILES notation for 4,4-dimethyl-2-[(E)-4-methylpent-2-en-2-yl]-1,3-oxathiane?
The canonical SMILES for 4,4-dimethyl-2-[(E)-4-methylpent-2-en-2-yl]-1,3-oxathiane is C/C(=C\C(C)C)C1OCCC(C)(C)S1.
What is the InChIKey of 4,4-dimethyl-2-[(E)-4-methylpent-2-en-2-yl]-1,3-oxathiane?
The InChIKey is CTJRRKUYCRZBGH-CSKARUKUSA-N. The full InChI is InChI=1S/C12H22OS/c1-9(2)8-10(3)11-13-7-6-12(4,5)14-11/h8-9,11H,6-7H2,1-5H3/b10-8+.
What are the key properties of 4,4-dimethyl-2-[(E)-4-methylpent-2-en-2-yl]-1,3-oxathiane?
4,4-dimethyl-2-[(E)-4-methylpent-2-en-2-yl]-1,3-oxathiane has a molecular weight of 214.37 g/mol, XLogP of 3.85, 2 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)-4-methylpent-2-en-2-yl]-1,3-oxathiane is sourced from PubChem (CID 20582801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).