2-hept-1-ynyl-1,3-dithiane

C11H18S2 — CID 135076855

IUPAC2-hept-1-ynyl-1,3-dithiane
SMILESCCCCCC#CC1SCCCS1
InChIInChI=1S/C11H18S2/c1-2-3-4-5-6-8-11-12-9-7-10-13-11/h11H,2-5,7,9-10H2,1H3
InChIKeyJHHRFHLZVAIQFC-UHFFFAOYSA-N
MW214.40 g/mol
LogP3.77
Rot. Bonds3

About 2-hept-1-ynyl-1,3-dithiane

2-hept-1-ynyl-1,3-dithiane (PubChem CID 135076855) has the molecular formula C11H18S2 and a molecular weight of 214.40 g/mol. Its IUPAC name is 2-hept-1-ynyl-1,3-dithiane.

Molecular Properties

Compound Name2-hept-1-ynyl-1,3-dithiane
PubChem CID135076855
Molecular FormulaC11H18S2
Molecular Weight214.40 g/mol
Exact Mass214.08
IUPAC Name2-hept-1-ynyl-1,3-dithiane
SMILESCCCCCC#CC1SCCCS1
InChIInChI=1S/C11H18S2/c1-2-3-4-5-6-8-11-12-9-7-10-13-11/h11H,2-5,7,9-10H2,1H3
InChIKeyJHHRFHLZVAIQFC-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dodec-1-ynylcycloheptane
CID 11579803
henicos-8-yne
CID 22224321
2-nonyl-1,3-dithiane
CID 577314
2-oct-1-ynyloxolane
CID 15274342
hexacos-3-yne
CID 22223851
hexadeca-3,9-diyne
CID 54568863
2-hept-1-ynyl-1-methylazepane
CID 15627450
3-chloro-2-hept-1-ynyloxane
CID 14202456
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
2-nonadecan-9-yl-1,3-dithiane
CID 134218690
2-hex-1-ynyloxirane
CID 13226363

Frequently Asked Questions

What is the IUPAC name of 2-hept-1-ynyl-1,3-dithiane?
The IUPAC name of 2-hept-1-ynyl-1,3-dithiane (CID 135076855) is 2-hept-1-ynyl-1,3-dithiane.
What is the SMILES notation for 2-hept-1-ynyl-1,3-dithiane?
The canonical SMILES for 2-hept-1-ynyl-1,3-dithiane is CCCCCC#CC1SCCCS1.
What is the InChIKey of 2-hept-1-ynyl-1,3-dithiane?
The InChIKey is JHHRFHLZVAIQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S2/c1-2-3-4-5-6-8-11-12-9-7-10-13-11/h11H,2-5,7,9-10H2,1H3.
What are the key properties of 2-hept-1-ynyl-1,3-dithiane?
2-hept-1-ynyl-1,3-dithiane has a molecular weight of 214.40 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-1-ynyl-1,3-dithiane is sourced from PubChem (CID 135076855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).