2-butylthietane

C7H14S — CID 102085907

IUPAC2-butylthietane
SMILESCCCCC1CCS1
InChIInChI=1S/C7H14S/c1-2-3-4-7-5-6-8-7/h7H,2-6H2,1H3
InChIKeyVFWXQOSHZRZLBF-UHFFFAOYSA-N
MW130.26 g/mol
LogP2.68
Rot. Bonds3

About 2-butylthietane

2-butylthietane (PubChem CID 102085907) has the molecular formula C7H14S and a molecular weight of 130.26 g/mol. Its IUPAC name is 2-butylthietane.

Molecular Properties

Compound Name2-butylthietane
PubChem CID102085907
Molecular FormulaC7H14S
Molecular Weight130.26 g/mol
Exact Mass130.08
IUPAC Name2-butylthietane
SMILESCCCCC1CCS1
InChIInChI=1S/C7H14S/c1-2-3-4-7-5-6-8-7/h7H,2-6H2,1H3
InChIKeyVFWXQOSHZRZLBF-UHFFFAOYSA-N
XLogP2.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-nonylthietane
CID 21487379
2-dodecylthiane
CID 14420052
(2S)-4-fluoro-2-heptylthiane
CID 154715733
2,5-dibutyl-1,4-oxathiane
CID 19349494
5-butylthiolan-3-amine
CID 144998009
3-dodecyldithiolane
CID 89268246
2-hexylthiomorpholine;hydrochloride
CID 175272280
2,6-dimethylphenol;2-octylthiolane
CID 67039536
3-(thiolan-2-yl)propan-1-amine
CID 83479274
4-(thietan-2-yl)butan-2-amine
CID 84649064
2-butyl-2,3-dihydrothiophene
CID 57171816
3-tetradecyl-1,7-dioxa-4,10-dithiacyclododecane
CID 12811616

Frequently Asked Questions

What is the IUPAC name of 2-butylthietane?
The IUPAC name of 2-butylthietane (CID 102085907) is 2-butylthietane.
What is the SMILES notation for 2-butylthietane?
The canonical SMILES for 2-butylthietane is CCCCC1CCS1.
What is the InChIKey of 2-butylthietane?
The InChIKey is VFWXQOSHZRZLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14S/c1-2-3-4-7-5-6-8-7/h7H,2-6H2,1H3.
What are the key properties of 2-butylthietane?
2-butylthietane has a molecular weight of 130.26 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylthietane is sourced from PubChem (CID 102085907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).