2-butylthiane

C9H18S — CID 528239

IUPAC2-butylthiane
SMILESCCCCC1CCCCS1
InChIInChI=1S/C9H18S/c1-2-3-6-9-7-4-5-8-10-9/h9H,2-8H2,1H3
InChIKeySFIKCPNNQVZUDI-UHFFFAOYSA-N
MW158.31 g/mol
LogP3.46
Rot. Bonds3

About 2-butylthiane

2-butylthiane (PubChem CID 528239) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is 2-butylthiane.

Molecular Properties

Compound Name2-butylthiane
PubChem CID528239
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name2-butylthiane
SMILESCCCCC1CCCCS1
InChIInChI=1S/C9H18S/c1-2-3-6-9-7-4-5-8-10-9/h9H,2-8H2,1H3
InChIKeySFIKCPNNQVZUDI-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-butylthiane?
The IUPAC name of 2-butylthiane (CID 528239) is 2-butylthiane.
What is the SMILES notation for 2-butylthiane?
The canonical SMILES for 2-butylthiane is CCCCC1CCCCS1.
What is the InChIKey of 2-butylthiane?
The InChIKey is SFIKCPNNQVZUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S/c1-2-3-6-9-7-4-5-8-10-9/h9H,2-8H2,1H3.
What are the key properties of 2-butylthiane?
2-butylthiane has a molecular weight of 158.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylthiane is sourced from PubChem (CID 528239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).