2-butan-2-ylthiane

C9H18S — CID 90863504

IUPAC2-butan-2-ylthiane
SMILESCCC(C)C1CCCCS1
InChIInChI=1S/C9H18S/c1-3-8(2)9-6-4-5-7-10-9/h8-9H,3-7H2,1-2H3
InChIKeyDPGHJIAEXUXCEE-UHFFFAOYSA-N
MW158.31 g/mol
LogP3.32
Rot. Bonds2

About 2-butan-2-ylthiane

2-butan-2-ylthiane (PubChem CID 90863504) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is 2-butan-2-ylthiane.

Molecular Properties

Compound Name2-butan-2-ylthiane
PubChem CID90863504
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name2-butan-2-ylthiane
SMILESCCC(C)C1CCCCS1
InChIInChI=1S/C9H18S/c1-3-8(2)9-6-4-5-7-10-9/h8-9H,3-7H2,1-2H3
InChIKeyDPGHJIAEXUXCEE-UHFFFAOYSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylthiane?
The IUPAC name of 2-butan-2-ylthiane (CID 90863504) is 2-butan-2-ylthiane.
What is the SMILES notation for 2-butan-2-ylthiane?
The canonical SMILES for 2-butan-2-ylthiane is CCC(C)C1CCCCS1.
What is the InChIKey of 2-butan-2-ylthiane?
The InChIKey is DPGHJIAEXUXCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S/c1-3-8(2)9-6-4-5-7-10-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-butan-2-ylthiane?
2-butan-2-ylthiane has a molecular weight of 158.31 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylthiane is sourced from PubChem (CID 90863504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).