(3R)-3-methyl-2-(3-methylbut-3-enyl)-1,4-oxathiane

C10H18OS — CID 139518559

IUPAC(3R)-3-methyl-2-(3-methylbut-3-enyl)-1,4-oxathiane
SMILESC=C(C)CCC1OCCS[C@@H]1C
InChIInChI=1S/C10H18OS/c1-8(2)4-5-10-9(3)12-7-6-11-10/h9-10H,1,4-7H2,2-3H3/t9-,10?/m1/s1
InChIKeySJKOMLCEMOEBHF-YHMJZVADSA-N
MW186.32 g/mol
LogP2.86
Rot. Bonds3

About (3R)-3-methyl-2-(3-methylbut-3-enyl)-1,4-oxathiane

(3R)-3-methyl-2-(3-methylbut-3-enyl)-1,4-oxathiane (PubChem CID 139518559) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is (3R)-3-methyl-2-(3-methylbut-3-enyl)-1,4-oxathiane.

Molecular Properties

Compound Name(3R)-3-methyl-2-(3-methylbut-3-enyl)-1,4-oxathiane
PubChem CID139518559
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name(3R)-3-methyl-2-(3-methylbut-3-enyl)-1,4-oxathiane
SMILESC=C(C)CCC1OCCS[C@@H]1C
InChIInChI=1S/C10H18OS/c1-8(2)4-5-10-9(3)12-7-6-11-10/h9-10H,1,4-7H2,2-3H3/t9-,10?/m1/s1
InChIKeySJKOMLCEMOEBHF-YHMJZVADSA-N
XLogP2.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3R)-3-methyl-2-(3-methylbut-3-enyl)-1,4-oxathiane?
The IUPAC name of (3R)-3-methyl-2-(3-methylbut-3-enyl)-1,4-oxathiane (CID 139518559) is (3R)-3-methyl-2-(3-methylbut-3-enyl)-1,4-oxathiane.
What is the SMILES notation for (3R)-3-methyl-2-(3-methylbut-3-enyl)-1,4-oxathiane?
The canonical SMILES for (3R)-3-methyl-2-(3-methylbut-3-enyl)-1,4-oxathiane is C=C(C)CCC1OCCS[C@@H]1C.
What is the InChIKey of (3R)-3-methyl-2-(3-methylbut-3-enyl)-1,4-oxathiane?
The InChIKey is SJKOMLCEMOEBHF-YHMJZVADSA-N. The full InChI is InChI=1S/C10H18OS/c1-8(2)4-5-10-9(3)12-7-6-11-10/h9-10H,1,4-7H2,2-3H3/t9-,10?/m1/s1.
What are the key properties of (3R)-3-methyl-2-(3-methylbut-3-enyl)-1,4-oxathiane?
(3R)-3-methyl-2-(3-methylbut-3-enyl)-1,4-oxathiane has a molecular weight of 186.32 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-2-(3-methylbut-3-enyl)-1,4-oxathiane is sourced from PubChem (CID 139518559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).