3-ethylthiane

C7H14S — CID 568097

IUPAC3-ethylthiane
SMILESCCC1CCCSC1
InChIInChI=1S/C7H14S/c1-2-7-4-3-5-8-6-7/h7H,2-6H2,1H3
InChIKeyCIMHGPVZHGEPEP-UHFFFAOYSA-N
MW130.26 g/mol
LogP2.54
Rot. Bonds1

About 3-ethylthiane

3-ethylthiane (PubChem CID 568097) has the molecular formula C7H14S and a molecular weight of 130.26 g/mol. Its IUPAC name is 3-ethylthiane.

Molecular Properties

Compound Name3-ethylthiane
PubChem CID568097
Molecular FormulaC7H14S
Molecular Weight130.26 g/mol
Exact Mass130.08
IUPAC Name3-ethylthiane
SMILESCCC1CCCSC1
InChIInChI=1S/C7H14S/c1-2-7-4-3-5-8-6-7/h7H,2-6H2,1H3
InChIKeyCIMHGPVZHGEPEP-UHFFFAOYSA-N
XLogP2.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethylthiane?
The IUPAC name of 3-ethylthiane (CID 568097) is 3-ethylthiane.
What is the SMILES notation for 3-ethylthiane?
The canonical SMILES for 3-ethylthiane is CCC1CCCSC1.
What is the InChIKey of 3-ethylthiane?
The InChIKey is CIMHGPVZHGEPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14S/c1-2-7-4-3-5-8-6-7/h7H,2-6H2,1H3.
What are the key properties of 3-ethylthiane?
3-ethylthiane has a molecular weight of 130.26 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylthiane is sourced from PubChem (CID 568097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).