3-heptyl-4-(2-hex-3-enoxyethyl)thiolane

C19H36OS — CID 57278974

IUPAC3-heptyl-4-(2-hex-3-enoxyethyl)thiolane
SMILESCCC=CCCOCCC1CSCC1CCCCCCC
InChIInChI=1S/C19H36OS/c1-3-5-7-9-10-12-18-16-21-17-19(18)13-15-20-14-11-8-6-4-2/h6,8,18-19H,3-5,7,9-17H2,1-2H3
InChIKeyGHICFDDGUAFTNC-UHFFFAOYSA-N
MW312.56 g/mol
LogP6.09
Rot. Bonds13

About 3-heptyl-4-(2-hex-3-enoxyethyl)thiolane

3-heptyl-4-(2-hex-3-enoxyethyl)thiolane (PubChem CID 57278974) has the molecular formula C19H36OS and a molecular weight of 312.56 g/mol. Its IUPAC name is 3-heptyl-4-(2-hex-3-enoxyethyl)thiolane.

Molecular Properties

Compound Name3-heptyl-4-(2-hex-3-enoxyethyl)thiolane
PubChem CID57278974
Molecular FormulaC19H36OS
Molecular Weight312.56 g/mol
Exact Mass312.25
IUPAC Name3-heptyl-4-(2-hex-3-enoxyethyl)thiolane
SMILESCCC=CCCOCCC1CSCC1CCCCCCC
InChIInChI=1S/C19H36OS/c1-3-5-7-9-10-12-18-16-21-17-19(18)13-15-20-14-11-8-6-4-2/h6,8,18-19H,3-5,7,9-17H2,1-2H3
InChIKeyGHICFDDGUAFTNC-UHFFFAOYSA-N
XLogP6.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.56
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Heptyl-4-(oct-2-enylsulfanylmethyl)oxolane
CID 57150197
(3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane
CID 57240776
2-[2-(2-Methylsulfanylethyl)hex-4-enyl]oxolane
CID 70455939
2-[2-(2-Methylsulfanylethyl)hex-3-enyl]oxolane
CID 70455942
(2S)-5-(2-butoxyethyl)-2-[(E)-7-butoxy-5-methylhept-3-en-4-yl]-3-ethenyl-2,3-dihydrothiophene
CID 126516261
3-[(3-Butylsulfanyl-6-hexoxyhex-3-enoxy)methyl]heptane
CID 154085785
(6Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-6-ene
CID 176871502
2-(3,7-Dimethyloct-6-enyl)-1,3-oxathiolane
CID 101267568
1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium
CID 175878713
1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium
CID 175878717
1-[2-(3-methyldecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium
CID 175878724

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-4-(2-hex-3-enoxyethyl)thiolane?
The IUPAC name of 3-heptyl-4-(2-hex-3-enoxyethyl)thiolane (CID 57278974) is 3-heptyl-4-(2-hex-3-enoxyethyl)thiolane.
What is the SMILES notation for 3-heptyl-4-(2-hex-3-enoxyethyl)thiolane?
The canonical SMILES for 3-heptyl-4-(2-hex-3-enoxyethyl)thiolane is CCC=CCCOCCC1CSCC1CCCCCCC.
What is the InChIKey of 3-heptyl-4-(2-hex-3-enoxyethyl)thiolane?
The InChIKey is GHICFDDGUAFTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36OS/c1-3-5-7-9-10-12-18-16-21-17-19(18)13-15-20-14-11-8-6-4-2/h6,8,18-19H,3-5,7,9-17H2,1-2H3.
What are the key properties of 3-heptyl-4-(2-hex-3-enoxyethyl)thiolane?
3-heptyl-4-(2-hex-3-enoxyethyl)thiolane has a molecular weight of 312.56 g/mol, XLogP of 6.09, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-4-(2-hex-3-enoxyethyl)thiolane is sourced from PubChem (CID 57278974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).