2-(heptoxymethyl)-2,3-dihydrothiophene

C12H22OS — CID 91304634

IUPAC2-(heptoxymethyl)-2,3-dihydrothiophene
SMILESCCCCCCCOCC1CC=CS1
InChIInChI=1S/C12H22OS/c1-2-3-4-5-6-9-13-11-12-8-7-10-14-12/h7,10,12H,2-6,8-9,11H2,1H3
InChIKeyRVENDSOSRMVUQR-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.99
Rot. Bonds8

About 2-(heptoxymethyl)-2,3-dihydrothiophene

2-(heptoxymethyl)-2,3-dihydrothiophene (PubChem CID 91304634) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 2-(heptoxymethyl)-2,3-dihydrothiophene.

Molecular Properties

Compound Name2-(heptoxymethyl)-2,3-dihydrothiophene
PubChem CID91304634
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name2-(heptoxymethyl)-2,3-dihydrothiophene
SMILESCCCCCCCOCC1CC=CS1
InChIInChI=1S/C12H22OS/c1-2-3-4-5-6-9-13-11-12-8-7-10-14-12/h7,10,12H,2-6,8-9,11H2,1H3
InChIKeyRVENDSOSRMVUQR-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(heptoxymethyl)-2,3-dihydrothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methylsulfanyl-2-prop-2-enyloxepane
CID 14681298
2-Methylsulfanyl-2-prop-2-enyloxonane
CID 14681301
2-Methylsulfanyl-2-prop-2-enyl-oxacycloheptadecane
CID 14681314
2-Methylsulfanyl-2-prop-2-enyloxocane
CID 86241841
2-Methylsulfanyl-2-prop-2-enyl-oxacyclooctadecane
CID 134871894
4-Ethoxy-4-methylsulfanyloct-1-ene
CID 134872067
But-3-enyl-methyl-[4-(oxolan-2-yl)butyl]sulfanium
CID 23326603
2-(11-Hept-1-en-3-ylsulfanylundecyl)oxolane
CID 23326605
2-(2-Ethoxyethyl)-2,3-dihydrothiophene
CID 67866147
2-(2-Propoxyethyl)-2,3-dihydrothiophene
CID 70647710
2-(Butoxymethyl)-2,3-dihydrothiophene
CID 90694438
2-(Nonoxymethyl)-2,3-dihydrothiophene
CID 91232222

Frequently Asked Questions

What is the IUPAC name of 2-(heptoxymethyl)-2,3-dihydrothiophene?
The IUPAC name of 2-(heptoxymethyl)-2,3-dihydrothiophene (CID 91304634) is 2-(heptoxymethyl)-2,3-dihydrothiophene.
What is the SMILES notation for 2-(heptoxymethyl)-2,3-dihydrothiophene?
The canonical SMILES for 2-(heptoxymethyl)-2,3-dihydrothiophene is CCCCCCCOCC1CC=CS1.
What is the InChIKey of 2-(heptoxymethyl)-2,3-dihydrothiophene?
The InChIKey is RVENDSOSRMVUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-2-3-4-5-6-9-13-11-12-8-7-10-14-12/h7,10,12H,2-6,8-9,11H2,1H3.
What are the key properties of 2-(heptoxymethyl)-2,3-dihydrothiophene?
2-(heptoxymethyl)-2,3-dihydrothiophene has a molecular weight of 214.37 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptoxymethyl)-2,3-dihydrothiophene is sourced from PubChem (CID 91304634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).