(2S,4R)-2,4-dimethylthiane

C7H14S — CID 71394538

IUPAC(2S,4R)-2,4-dimethylthiane
SMILESC[C@@H]1CCS[C@@H](C)C1
InChIInChI=1S/C7H14S/c1-6-3-4-8-7(2)5-6/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1
InChIKeyZUJJNQJNBRWNQH-RQJHMYQMSA-N
MW130.26 g/mol
LogP2.54
Rot. Bonds

About (2S,4R)-2,4-dimethylthiane

(2S,4R)-2,4-dimethylthiane (PubChem CID 71394538) has the molecular formula C7H14S and a molecular weight of 130.26 g/mol. Its IUPAC name is (2S,4R)-2,4-dimethylthiane.

Molecular Properties

Compound Name(2S,4R)-2,4-dimethylthiane
PubChem CID71394538
Molecular FormulaC7H14S
Molecular Weight130.26 g/mol
Exact Mass130.08
IUPAC Name(2S,4R)-2,4-dimethylthiane
SMILESC[C@@H]1CCS[C@@H](C)C1
InChIInChI=1S/C7H14S/c1-6-3-4-8-7(2)5-6/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1
InChIKeyZUJJNQJNBRWNQH-RQJHMYQMSA-N
XLogP2.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2,4-dimethylthiane?
The IUPAC name of (2S,4R)-2,4-dimethylthiane (CID 71394538) is (2S,4R)-2,4-dimethylthiane.
What is the SMILES notation for (2S,4R)-2,4-dimethylthiane?
The canonical SMILES for (2S,4R)-2,4-dimethylthiane is C[C@@H]1CCS[C@@H](C)C1.
What is the InChIKey of (2S,4R)-2,4-dimethylthiane?
The InChIKey is ZUJJNQJNBRWNQH-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H14S/c1-6-3-4-8-7(2)5-6/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1.
What are the key properties of (2S,4R)-2,4-dimethylthiane?
(2S,4R)-2,4-dimethylthiane has a molecular weight of 130.26 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2,4-dimethylthiane is sourced from PubChem (CID 71394538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).