2-[3-[3-(thian-2-yl)prop-2-enoxy]prop-1-enyl]thiane

C16H26OS2 — CID 139957168

IUPAC2-[3-[3-(thian-2-yl)prop-2-enoxy]prop-1-enyl]thiane
SMILESC(=CC1CCCCS1)COCC=CC1CCCCS1
InChIInChI=1S/C16H26OS2/c1-3-13-18-15(7-1)9-5-11-17-12-6-10-16-8-2-4-14-19-16/h5-6,9-10,15-16H,1-4,7-8,11-14H2
InChIKeyGZKLJHHDBFWWLG-UHFFFAOYSA-N
MW298.52 g/mol
LogP4.69
Rot. Bonds6

About 2-[3-[3-(thian-2-yl)prop-2-enoxy]prop-1-enyl]thiane

2-[3-[3-(thian-2-yl)prop-2-enoxy]prop-1-enyl]thiane (PubChem CID 139957168) has the molecular formula C16H26OS2 and a molecular weight of 298.52 g/mol. Its IUPAC name is 2-[3-[3-(thian-2-yl)prop-2-enoxy]prop-1-enyl]thiane.

Molecular Properties

Compound Name2-[3-[3-(thian-2-yl)prop-2-enoxy]prop-1-enyl]thiane
PubChem CID139957168
Molecular FormulaC16H26OS2
Molecular Weight298.52 g/mol
Exact Mass298.14
IUPAC Name2-[3-[3-(thian-2-yl)prop-2-enoxy]prop-1-enyl]thiane
SMILESC(=CC1CCCCS1)COCC=CC1CCCCS1
InChIInChI=1S/C16H26OS2/c1-3-13-18-15(7-1)9-5-11-17-12-6-10-16-8-2-4-14-19-16/h5-6,9-10,15-16H,1-4,7-8,11-14H2
InChIKeyGZKLJHHDBFWWLG-UHFFFAOYSA-N
XLogP4.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.52
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(Z)-N-methyl-3-(thian-2-yl)prop-2-en-1-amine
CID 117265771
(2S)-2-[(Z)-2-[(2R)-thiolan-2-yl]ethenyl]thiolane
CID 124665905
2-prop-1-enylthiolane
CID 58476119
(2R)-2-[(E)-prop-1-enyl]thiolane
CID 129387762
4-(4-cyclododecylbut-2-enoxy)but-2-enylcyclododecane
CID 70544081
2-[(E)-2-phenylethenyl]thiolane
CID 175715448
2-(4-iodophenyl)-1-(thian-2-yl)ethanol
CID 80623165
2-(thian-2-yl)acetaldehyde
CID 83815216
silane;2-(thiepan-2-ylmethyl)thiepane
CID 173274249
2-methoxy-1-(thian-2-yl)ethanol
CID 80622694
methyl (Z)-4-(thian-2-yl)but-2-enoate
CID 117266207
3-cycloheptylprop-2-enoxy(diethoxy)silane
CID 154099248

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(thian-2-yl)prop-2-enoxy]prop-1-enyl]thiane?
The IUPAC name of 2-[3-[3-(thian-2-yl)prop-2-enoxy]prop-1-enyl]thiane (CID 139957168) is 2-[3-[3-(thian-2-yl)prop-2-enoxy]prop-1-enyl]thiane.
What is the SMILES notation for 2-[3-[3-(thian-2-yl)prop-2-enoxy]prop-1-enyl]thiane?
The canonical SMILES for 2-[3-[3-(thian-2-yl)prop-2-enoxy]prop-1-enyl]thiane is C(=CC1CCCCS1)COCC=CC1CCCCS1.
What is the InChIKey of 2-[3-[3-(thian-2-yl)prop-2-enoxy]prop-1-enyl]thiane?
The InChIKey is GZKLJHHDBFWWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26OS2/c1-3-13-18-15(7-1)9-5-11-17-12-6-10-16-8-2-4-14-19-16/h5-6,9-10,15-16H,1-4,7-8,11-14H2.
What are the key properties of 2-[3-[3-(thian-2-yl)prop-2-enoxy]prop-1-enyl]thiane?
2-[3-[3-(thian-2-yl)prop-2-enoxy]prop-1-enyl]thiane has a molecular weight of 298.52 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(thian-2-yl)prop-2-enoxy]prop-1-enyl]thiane is sourced from PubChem (CID 139957168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).