3-tert-butylthiane

C9H18S — CID 89424239

IUPAC3-tert-butylthiane
SMILESCC(C)(C)C1CCCSC1
InChIInChI=1S/C9H18S/c1-9(2,3)8-5-4-6-10-7-8/h8H,4-7H2,1-3H3
InChIKeyZIDHLLKAQSZPAF-UHFFFAOYSA-N
MW158.31 g/mol
LogP3.18
Rot. Bonds

About 3-tert-butylthiane

3-tert-butylthiane (PubChem CID 89424239) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is 3-tert-butylthiane.

Molecular Properties

Compound Name3-tert-butylthiane
PubChem CID89424239
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name3-tert-butylthiane
SMILESCC(C)(C)C1CCCSC1
InChIInChI=1S/C9H18S/c1-9(2,3)8-5-4-6-10-7-8/h8H,4-7H2,1-3H3
InChIKeyZIDHLLKAQSZPAF-UHFFFAOYSA-N
XLogP3.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylthiane?
The IUPAC name of 3-tert-butylthiane (CID 89424239) is 3-tert-butylthiane.
What is the SMILES notation for 3-tert-butylthiane?
The canonical SMILES for 3-tert-butylthiane is CC(C)(C)C1CCCSC1.
What is the InChIKey of 3-tert-butylthiane?
The InChIKey is ZIDHLLKAQSZPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S/c1-9(2,3)8-5-4-6-10-7-8/h8H,4-7H2,1-3H3.
What are the key properties of 3-tert-butylthiane?
3-tert-butylthiane has a molecular weight of 158.31 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylthiane is sourced from PubChem (CID 89424239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).