(2S)-2-methyl-4-prop-1-en-2-ylthiane 1-oxide

C9H16OS — CID 118613330

IUPAC(2S)-2-methyl-4-prop-1-en-2-ylthiane 1-oxide
SMILESC=C(C)C1CCS(=O)[C@@H](C)C1
InChIInChI=1S/C9H16OS/c1-7(2)9-4-5-11(10)8(3)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9?,11?/m0/s1
InChIKeyZVMCVHIZCVXKJU-SILCLGDVSA-N
MW172.29 g/mol
LogP2.11
Rot. Bonds1

About (2S)-2-methyl-4-prop-1-en-2-ylthiane 1-oxide

(2S)-2-methyl-4-prop-1-en-2-ylthiane 1-oxide (PubChem CID 118613330) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is (2S)-2-methyl-4-prop-1-en-2-ylthiane 1-oxide.

Molecular Properties

Compound Name(2S)-2-methyl-4-prop-1-en-2-ylthiane 1-oxide
PubChem CID118613330
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name(2S)-2-methyl-4-prop-1-en-2-ylthiane 1-oxide
SMILESC=C(C)C1CCS(=O)[C@@H](C)C1
InChIInChI=1S/C9H16OS/c1-7(2)9-4-5-11(10)8(3)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9?,11?/m0/s1
InChIKeyZVMCVHIZCVXKJU-SILCLGDVSA-N
XLogP2.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-prop-1-en-2-ylthiane 1-oxide?
The IUPAC name of (2S)-2-methyl-4-prop-1-en-2-ylthiane 1-oxide (CID 118613330) is (2S)-2-methyl-4-prop-1-en-2-ylthiane 1-oxide.
What is the SMILES notation for (2S)-2-methyl-4-prop-1-en-2-ylthiane 1-oxide?
The canonical SMILES for (2S)-2-methyl-4-prop-1-en-2-ylthiane 1-oxide is C=C(C)C1CCS(=O)[C@@H](C)C1.
What is the InChIKey of (2S)-2-methyl-4-prop-1-en-2-ylthiane 1-oxide?
The InChIKey is ZVMCVHIZCVXKJU-SILCLGDVSA-N. The full InChI is InChI=1S/C9H16OS/c1-7(2)9-4-5-11(10)8(3)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9?,11?/m0/s1.
What are the key properties of (2S)-2-methyl-4-prop-1-en-2-ylthiane 1-oxide?
(2S)-2-methyl-4-prop-1-en-2-ylthiane 1-oxide has a molecular weight of 172.29 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-prop-1-en-2-ylthiane 1-oxide is sourced from PubChem (CID 118613330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).