2-propan-2-yl-1,3-dithiane

C7H14S2 — CID 637973

IUPAC2-propan-2-yl-1,3-dithiane
SMILESCC(C)C1SCCCS1
InChIInChI=1S/C7H14S2/c1-6(2)7-8-4-3-5-9-7/h6-7H,3-5H2,1-2H3
InChIKeyLONSOADHAKERFD-UHFFFAOYSA-N
MW162.32 g/mol
LogP2.84
Rot. Bonds1

About 2-propan-2-yl-1,3-dithiane

2-propan-2-yl-1,3-dithiane (PubChem CID 637973) has the molecular formula C7H14S2 and a molecular weight of 162.32 g/mol. Its IUPAC name is 2-propan-2-yl-1,3-dithiane.

Molecular Properties

Compound Name2-propan-2-yl-1,3-dithiane
PubChem CID637973
Molecular FormulaC7H14S2
Molecular Weight162.32 g/mol
Exact Mass162.05
IUPAC Name2-propan-2-yl-1,3-dithiane
SMILESCC(C)C1SCCCS1
InChIInChI=1S/C7H14S2/c1-6(2)7-8-4-3-5-9-7/h6-7H,3-5H2,1-2H3
InChIKeyLONSOADHAKERFD-UHFFFAOYSA-N
XLogP2.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1,3-dithiane?
The IUPAC name of 2-propan-2-yl-1,3-dithiane (CID 637973) is 2-propan-2-yl-1,3-dithiane.
What is the SMILES notation for 2-propan-2-yl-1,3-dithiane?
The canonical SMILES for 2-propan-2-yl-1,3-dithiane is CC(C)C1SCCCS1.
What is the InChIKey of 2-propan-2-yl-1,3-dithiane?
The InChIKey is LONSOADHAKERFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14S2/c1-6(2)7-8-4-3-5-9-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-propan-2-yl-1,3-dithiane?
2-propan-2-yl-1,3-dithiane has a molecular weight of 162.32 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1,3-dithiane is sourced from PubChem (CID 637973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).