2-(cyclopenten-1-yl)-2-heptyl-1,3-dithiane

C16H28S2 — CID 71364618

IUPAC2-(cyclopenten-1-yl)-2-heptyl-1,3-dithiane
SMILESCCCCCCCC1(C2=CCCC2)SCCCS1
InChIInChI=1S/C16H28S2/c1-2-3-4-5-8-12-16(15-10-6-7-11-15)17-13-9-14-18-16/h10H,2-9,11-14H2,1H3
InChIKeyPTDLMLYFODUECR-UHFFFAOYSA-N
MW284.53 g/mol
LogP6.02
Rot. Bonds7

About 2-(cyclopenten-1-yl)-2-heptyl-1,3-dithiane

2-(cyclopenten-1-yl)-2-heptyl-1,3-dithiane (PubChem CID 71364618) has the molecular formula C16H28S2 and a molecular weight of 284.53 g/mol. Its IUPAC name is 2-(cyclopenten-1-yl)-2-heptyl-1,3-dithiane.

Molecular Properties

Compound Name2-(cyclopenten-1-yl)-2-heptyl-1,3-dithiane
PubChem CID71364618
Molecular FormulaC16H28S2
Molecular Weight284.53 g/mol
Exact Mass284.16
IUPAC Name2-(cyclopenten-1-yl)-2-heptyl-1,3-dithiane
SMILESCCCCCCCC1(C2=CCCC2)SCCCS1
InChIInChI=1S/C16H28S2/c1-2-3-4-5-8-12-16(15-10-6-7-11-15)17-13-9-14-18-16/h10H,2-9,11-14H2,1H3
InChIKeyPTDLMLYFODUECR-UHFFFAOYSA-N
XLogP6.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.53
LogP ≤ 56.02
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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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopenten-1-yl)-2-heptyl-1,3-dithiane?
The IUPAC name of 2-(cyclopenten-1-yl)-2-heptyl-1,3-dithiane (CID 71364618) is 2-(cyclopenten-1-yl)-2-heptyl-1,3-dithiane.
What is the SMILES notation for 2-(cyclopenten-1-yl)-2-heptyl-1,3-dithiane?
The canonical SMILES for 2-(cyclopenten-1-yl)-2-heptyl-1,3-dithiane is CCCCCCCC1(C2=CCCC2)SCCCS1.
What is the InChIKey of 2-(cyclopenten-1-yl)-2-heptyl-1,3-dithiane?
The InChIKey is PTDLMLYFODUECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28S2/c1-2-3-4-5-8-12-16(15-10-6-7-11-15)17-13-9-14-18-16/h10H,2-9,11-14H2,1H3.
What are the key properties of 2-(cyclopenten-1-yl)-2-heptyl-1,3-dithiane?
2-(cyclopenten-1-yl)-2-heptyl-1,3-dithiane has a molecular weight of 284.53 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopenten-1-yl)-2-heptyl-1,3-dithiane is sourced from PubChem (CID 71364618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).