(2R,4S)-2-methyl-4-pentylthiane

C11H22S — CID 12680844

IUPAC(2R,4S)-2-methyl-4-pentylthiane
SMILESCCCCC[C@H]1CCS[C@H](C)C1
InChIInChI=1S/C11H22S/c1-3-4-5-6-11-7-8-12-10(2)9-11/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1
InChIKeySSYNZOSWHXSEOL-MNOVXSKESA-N
MW186.36 g/mol
LogP4.10
Rot. Bonds4

About (2R,4S)-2-methyl-4-pentylthiane

(2R,4S)-2-methyl-4-pentylthiane (PubChem CID 12680844) has the molecular formula C11H22S and a molecular weight of 186.36 g/mol. Its IUPAC name is (2R,4S)-2-methyl-4-pentylthiane.

Molecular Properties

Compound Name(2R,4S)-2-methyl-4-pentylthiane
PubChem CID12680844
Molecular FormulaC11H22S
Molecular Weight186.36 g/mol
Exact Mass186.14
IUPAC Name(2R,4S)-2-methyl-4-pentylthiane
SMILESCCCCC[C@H]1CCS[C@H](C)C1
InChIInChI=1S/C11H22S/c1-3-4-5-6-11-7-8-12-10(2)9-11/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1
InChIKeySSYNZOSWHXSEOL-MNOVXSKESA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-methyl-4-pentylthiane?
The IUPAC name of (2R,4S)-2-methyl-4-pentylthiane (CID 12680844) is (2R,4S)-2-methyl-4-pentylthiane.
What is the SMILES notation for (2R,4S)-2-methyl-4-pentylthiane?
The canonical SMILES for (2R,4S)-2-methyl-4-pentylthiane is CCCCC[C@H]1CCS[C@H](C)C1.
What is the InChIKey of (2R,4S)-2-methyl-4-pentylthiane?
The InChIKey is SSYNZOSWHXSEOL-MNOVXSKESA-N. The full InChI is InChI=1S/C11H22S/c1-3-4-5-6-11-7-8-12-10(2)9-11/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (2R,4S)-2-methyl-4-pentylthiane?
(2R,4S)-2-methyl-4-pentylthiane has a molecular weight of 186.36 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-methyl-4-pentylthiane is sourced from PubChem (CID 12680844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).