(4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-1,3-oxathiolane-2-thione

C11H18O2S2 — CID 10911842

IUPAC(4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-1,3-oxathiolane-2-thione
SMILESCC(C)=CCC[C@](C)(O)[C@H]1COC(=S)S1
InChIInChI=1S/C11H18O2S2/c1-8(2)5-4-6-11(3,12)9-7-13-10(14)15-9/h5,9,12H,4,6-7H2,1-3H3/t9-,11+/m1/s1
InChIKeyZSTOZCDNFKVKOT-KOLCDFICSA-N
MW246.40 g/mol
LogP2.90
Rot. Bonds4

About (4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-1,3-oxathiolane-2-thione

(4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-1,3-oxathiolane-2-thione (PubChem CID 10911842) has the molecular formula C11H18O2S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is (4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-1,3-oxathiolane-2-thione.

Molecular Properties

Compound Name(4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-1,3-oxathiolane-2-thione
PubChem CID10911842
Molecular FormulaC11H18O2S2
Molecular Weight246.40 g/mol
Exact Mass246.07
IUPAC Name(4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-1,3-oxathiolane-2-thione
SMILESCC(C)=CCC[C@](C)(O)[C@H]1COC(=S)S1
InChIInChI=1S/C11H18O2S2/c1-8(2)5-4-6-11(3,12)9-7-13-10(14)15-9/h5,9,12H,4,6-7H2,1-3H3/t9-,11+/m1/s1
InChIKeyZSTOZCDNFKVKOT-KOLCDFICSA-N
XLogP2.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-1,3-oxathiolane-2-thione?
The IUPAC name of (4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-1,3-oxathiolane-2-thione (CID 10911842) is (4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-1,3-oxathiolane-2-thione.
What is the SMILES notation for (4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-1,3-oxathiolane-2-thione?
The canonical SMILES for (4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-1,3-oxathiolane-2-thione is CC(C)=CCC[C@](C)(O)[C@H]1COC(=S)S1.
What is the InChIKey of (4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-1,3-oxathiolane-2-thione?
The InChIKey is ZSTOZCDNFKVKOT-KOLCDFICSA-N. The full InChI is InChI=1S/C11H18O2S2/c1-8(2)5-4-6-11(3,12)9-7-13-10(14)15-9/h5,9,12H,4,6-7H2,1-3H3/t9-,11+/m1/s1.
What are the key properties of (4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-1,3-oxathiolane-2-thione?
(4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-1,3-oxathiolane-2-thione has a molecular weight of 246.40 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-1,3-oxathiolane-2-thione is sourced from PubChem (CID 10911842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).