2-propyl-1,3-dithiane

C7H13S2- — CID 134878099

IUPAC2-propyl-1,3-dithiane
SMILESCC[CH-]C1SCCCS1
InChIInChI=1S/C7H13S2/c1-2-4-7-8-5-3-6-9-7/h4,7H,2-3,5-6H2,1H3/q-1
InChIKeyHWSBHWIRSLFIAK-UHFFFAOYSA-N
MW161.31 g/mol
LogP2.80
Rot. Bonds2

About 2-propyl-1,3-dithiane

2-propyl-1,3-dithiane (PubChem CID 134878099) has the molecular formula C7H13S2- and a molecular weight of 161.31 g/mol. Its IUPAC name is 2-propyl-1,3-dithiane.

Molecular Properties

Compound Name2-propyl-1,3-dithiane
PubChem CID134878099
Molecular FormulaC7H13S2-
Molecular Weight161.31 g/mol
Exact Mass161.05
IUPAC Name2-propyl-1,3-dithiane
SMILESCC[CH-]C1SCCCS1
InChIInChI=1S/C7H13S2/c1-2-4-7-8-5-3-6-9-7/h4,7H,2-3,5-6H2,1H3/q-1
InChIKeyHWSBHWIRSLFIAK-UHFFFAOYSA-N
XLogP2.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-1,3-dithiane?
The IUPAC name of 2-propyl-1,3-dithiane (CID 134878099) is 2-propyl-1,3-dithiane.
What is the SMILES notation for 2-propyl-1,3-dithiane?
The canonical SMILES for 2-propyl-1,3-dithiane is CC[CH-]C1SCCCS1.
What is the InChIKey of 2-propyl-1,3-dithiane?
The InChIKey is HWSBHWIRSLFIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13S2/c1-2-4-7-8-5-3-6-9-7/h4,7H,2-3,5-6H2,1H3/q-1.
What are the key properties of 2-propyl-1,3-dithiane?
2-propyl-1,3-dithiane has a molecular weight of 161.31 g/mol, XLogP of 2.80, 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-dithiane is sourced from PubChem (CID 134878099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).