3-tert-butyl-4-methylthiane

C10H20S — CID 155725591

IUPAC3-tert-butyl-4-methylthiane
SMILESCC1CCSCC1C(C)(C)C
InChIInChI=1S/C10H20S/c1-8-5-6-11-7-9(8)10(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyIUPWZDKZZAJBCB-UHFFFAOYSA-N
MW172.34 g/mol
LogP3.42
Rot. Bonds

About 3-tert-butyl-4-methylthiane

3-tert-butyl-4-methylthiane (PubChem CID 155725591) has the molecular formula C10H20S and a molecular weight of 172.34 g/mol. Its IUPAC name is 3-tert-butyl-4-methylthiane.

Molecular Properties

Compound Name3-tert-butyl-4-methylthiane
PubChem CID155725591
Molecular FormulaC10H20S
Molecular Weight172.34 g/mol
Exact Mass172.13
IUPAC Name3-tert-butyl-4-methylthiane
SMILESCC1CCSCC1C(C)(C)C
InChIInChI=1S/C10H20S/c1-8-5-6-11-7-9(8)10(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyIUPWZDKZZAJBCB-UHFFFAOYSA-N
XLogP3.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-methylthiane?
The IUPAC name of 3-tert-butyl-4-methylthiane (CID 155725591) is 3-tert-butyl-4-methylthiane.
What is the SMILES notation for 3-tert-butyl-4-methylthiane?
The canonical SMILES for 3-tert-butyl-4-methylthiane is CC1CCSCC1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-methylthiane?
The InChIKey is IUPWZDKZZAJBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20S/c1-8-5-6-11-7-9(8)10(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 3-tert-butyl-4-methylthiane?
3-tert-butyl-4-methylthiane has a molecular weight of 172.34 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-methylthiane is sourced from PubChem (CID 155725591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).