(3S)-3-tert-butyl-3-ethylthiane

C11H22S — CID 89291770

IUPAC(3S)-3-tert-butyl-3-ethylthiane
SMILESCC[C@@]1(C(C)(C)C)CCCSC1
InChIInChI=1S/C11H22S/c1-5-11(10(2,3)4)7-6-8-12-9-11/h5-9H2,1-4H3/t11-/m1/s1
InChIKeyPMQCDZQUDLTSDN-LLVKDONJSA-N
MW186.36 g/mol
LogP3.96
Rot. Bonds1

About (3S)-3-tert-butyl-3-ethylthiane

(3S)-3-tert-butyl-3-ethylthiane (PubChem CID 89291770) has the molecular formula C11H22S and a molecular weight of 186.36 g/mol. Its IUPAC name is (3S)-3-tert-butyl-3-ethylthiane.

Molecular Properties

Compound Name(3S)-3-tert-butyl-3-ethylthiane
PubChem CID89291770
Molecular FormulaC11H22S
Molecular Weight186.36 g/mol
Exact Mass186.14
IUPAC Name(3S)-3-tert-butyl-3-ethylthiane
SMILESCC[C@@]1(C(C)(C)C)CCCSC1
InChIInChI=1S/C11H22S/c1-5-11(10(2,3)4)7-6-8-12-9-11/h5-9H2,1-4H3/t11-/m1/s1
InChIKeyPMQCDZQUDLTSDN-LLVKDONJSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-tert-butyl-3-ethylthiane?
The IUPAC name of (3S)-3-tert-butyl-3-ethylthiane (CID 89291770) is (3S)-3-tert-butyl-3-ethylthiane.
What is the SMILES notation for (3S)-3-tert-butyl-3-ethylthiane?
The canonical SMILES for (3S)-3-tert-butyl-3-ethylthiane is CC[C@@]1(C(C)(C)C)CCCSC1.
What is the InChIKey of (3S)-3-tert-butyl-3-ethylthiane?
The InChIKey is PMQCDZQUDLTSDN-LLVKDONJSA-N. The full InChI is InChI=1S/C11H22S/c1-5-11(10(2,3)4)7-6-8-12-9-11/h5-9H2,1-4H3/t11-/m1/s1.
What are the key properties of (3S)-3-tert-butyl-3-ethylthiane?
(3S)-3-tert-butyl-3-ethylthiane has a molecular weight of 186.36 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-tert-butyl-3-ethylthiane is sourced from PubChem (CID 89291770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).