2-propyl-1,3-dithiepane

C8H16S2 — CID 86241441

IUPAC2-propyl-1,3-dithiepane
SMILESCCCC1SCCCCS1
InChIInChI=1S/C8H16S2/c1-2-5-8-9-6-3-4-7-10-8/h8H,2-7H2,1H3
InChIKeyRWSCVUCYDDPDME-UHFFFAOYSA-N
MW176.35 g/mol
LogP3.37
Rot. Bonds2

About 2-propyl-1,3-dithiepane

2-propyl-1,3-dithiepane (PubChem CID 86241441) has the molecular formula C8H16S2 and a molecular weight of 176.35 g/mol. Its IUPAC name is 2-propyl-1,3-dithiepane.

Molecular Properties

Compound Name2-propyl-1,3-dithiepane
PubChem CID86241441
Molecular FormulaC8H16S2
Molecular Weight176.35 g/mol
Exact Mass176.07
IUPAC Name2-propyl-1,3-dithiepane
SMILESCCCC1SCCCCS1
InChIInChI=1S/C8H16S2/c1-2-5-8-9-6-3-4-7-10-8/h8H,2-7H2,1H3
InChIKeyRWSCVUCYDDPDME-UHFFFAOYSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-1,3-dithiepane?
The IUPAC name of 2-propyl-1,3-dithiepane (CID 86241441) is 2-propyl-1,3-dithiepane.
What is the SMILES notation for 2-propyl-1,3-dithiepane?
The canonical SMILES for 2-propyl-1,3-dithiepane is CCCC1SCCCCS1.
What is the InChIKey of 2-propyl-1,3-dithiepane?
The InChIKey is RWSCVUCYDDPDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S2/c1-2-5-8-9-6-3-4-7-10-8/h8H,2-7H2,1H3.
What are the key properties of 2-propyl-1,3-dithiepane?
2-propyl-1,3-dithiepane has a molecular weight of 176.35 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1,3-dithiepane is sourced from PubChem (CID 86241441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).