4-tert-butyl-2-methylidenethiolane

C9H16S — CID 58416246

IUPAC4-tert-butyl-2-methylidenethiolane
SMILESC=C1CC(C(C)(C)C)CS1
InChIInChI=1S/C9H16S/c1-7-5-8(6-10-7)9(2,3)4/h8H,1,5-6H2,2-4H3
InChIKeyWBGBPLUSJRPJCU-UHFFFAOYSA-N
MW156.29 g/mol
LogP3.30
Rot. Bonds

About 4-tert-butyl-2-methylidenethiolane

4-tert-butyl-2-methylidenethiolane (PubChem CID 58416246) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 4-tert-butyl-2-methylidenethiolane.

Molecular Properties

Compound Name4-tert-butyl-2-methylidenethiolane
PubChem CID58416246
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name4-tert-butyl-2-methylidenethiolane
SMILESC=C1CC(C(C)(C)C)CS1
InChIInChI=1S/C9H16S/c1-7-5-8(6-10-7)9(2,3)4/h8H,1,5-6H2,2-4H3
InChIKeyWBGBPLUSJRPJCU-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methylidenethiolane?
The IUPAC name of 4-tert-butyl-2-methylidenethiolane (CID 58416246) is 4-tert-butyl-2-methylidenethiolane.
What is the SMILES notation for 4-tert-butyl-2-methylidenethiolane?
The canonical SMILES for 4-tert-butyl-2-methylidenethiolane is C=C1CC(C(C)(C)C)CS1.
What is the InChIKey of 4-tert-butyl-2-methylidenethiolane?
The InChIKey is WBGBPLUSJRPJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-7-5-8(6-10-7)9(2,3)4/h8H,1,5-6H2,2-4H3.
What are the key properties of 4-tert-butyl-2-methylidenethiolane?
4-tert-butyl-2-methylidenethiolane has a molecular weight of 156.29 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methylidenethiolane is sourced from PubChem (CID 58416246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).