3-butyl-2-methylthiolane

C9H18S — CID 20520507

IUPAC3-butyl-2-methylthiolane
SMILESCCCCC1CCSC1C
InChIInChI=1S/C9H18S/c1-3-4-5-9-6-7-10-8(9)2/h8-9H,3-7H2,1-2H3
InChIKeyIFXQBGSUOLIMOM-UHFFFAOYSA-N
MW158.31 g/mol
LogP3.32
Rot. Bonds3

About 3-butyl-2-methylthiolane

3-butyl-2-methylthiolane (PubChem CID 20520507) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is 3-butyl-2-methylthiolane.

Molecular Properties

Compound Name3-butyl-2-methylthiolane
PubChem CID20520507
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name3-butyl-2-methylthiolane
SMILESCCCCC1CCSC1C
InChIInChI=1S/C9H18S/c1-3-4-5-9-6-7-10-8(9)2/h8-9H,3-7H2,1-2H3
InChIKeyIFXQBGSUOLIMOM-UHFFFAOYSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-Butyl-1lambda~4~-thiolan-1-one
CID 3363251
2-Ethylhexyl sulfide
CID 284760
1,4-Dithiaspiro(4.5)decane, 8-methyl-
CID 38769
6-Methyl-1,4-dithiaspiro(4.5)decane
CID 35791
3-Butylthiolane 1-Oxide
CID 9543528
(1R,3S)-3-Butylthiolane 1-oxide
CID 17754178
3-Pentyltetrahydrothiophene
CID 520738
1,4-Dithiaspiro(4.5)decane, 7-methyl-
CID 28570
3-Butylthiolane
CID 568113
Thiophene, 3-hexyltetrahydro-
CID 568198
2-Isopropyl-thiacyclopentane
CID 6428516
2-Octan-2-ylthiolane
CID 12231511

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-methylthiolane?
The IUPAC name of 3-butyl-2-methylthiolane (CID 20520507) is 3-butyl-2-methylthiolane.
What is the SMILES notation for 3-butyl-2-methylthiolane?
The canonical SMILES for 3-butyl-2-methylthiolane is CCCCC1CCSC1C.
What is the InChIKey of 3-butyl-2-methylthiolane?
The InChIKey is IFXQBGSUOLIMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S/c1-3-4-5-9-6-7-10-8(9)2/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-butyl-2-methylthiolane?
3-butyl-2-methylthiolane has a molecular weight of 158.31 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-methylthiolane is sourced from PubChem (CID 20520507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).