(4S)-4-[(2S)-4,4-diethoxybutan-2-yl]-1,3-oxathiolane-2-thione

C11H20O3S2 — CID 155300690

IUPAC(4S)-4-[(2S)-4,4-diethoxybutan-2-yl]-1,3-oxathiolane-2-thione
SMILESCCOC(C[C@H](C)[C@H]1COC(=S)S1)OCC
InChIInChI=1S/C11H20O3S2/c1-4-12-10(13-5-2)6-8(3)9-7-14-11(15)16-9/h8-10H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyOJGDUDAUQDCXKM-DTWKUNHWSA-N
MW264.41 g/mol
LogP2.83
Rot. Bonds7

About (4S)-4-[(2S)-4,4-diethoxybutan-2-yl]-1,3-oxathiolane-2-thione

(4S)-4-[(2S)-4,4-diethoxybutan-2-yl]-1,3-oxathiolane-2-thione (PubChem CID 155300690) has the molecular formula C11H20O3S2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (4S)-4-[(2S)-4,4-diethoxybutan-2-yl]-1,3-oxathiolane-2-thione.

Molecular Properties

Compound Name(4S)-4-[(2S)-4,4-diethoxybutan-2-yl]-1,3-oxathiolane-2-thione
PubChem CID155300690
Molecular FormulaC11H20O3S2
Molecular Weight264.41 g/mol
Exact Mass264.09
IUPAC Name(4S)-4-[(2S)-4,4-diethoxybutan-2-yl]-1,3-oxathiolane-2-thione
SMILESCCOC(C[C@H](C)[C@H]1COC(=S)S1)OCC
InChIInChI=1S/C11H20O3S2/c1-4-12-10(13-5-2)6-8(3)9-7-14-11(15)16-9/h8-10H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyOJGDUDAUQDCXKM-DTWKUNHWSA-N
XLogP2.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (4S)-4-[(2S)-4,4-diethoxybutan-2-yl]-1,3-oxathiolane-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2S)-4,4-diethoxybutan-2-yl]-1,3-oxathiolane-2-thione?
The IUPAC name of (4S)-4-[(2S)-4,4-diethoxybutan-2-yl]-1,3-oxathiolane-2-thione (CID 155300690) is (4S)-4-[(2S)-4,4-diethoxybutan-2-yl]-1,3-oxathiolane-2-thione.
What is the SMILES notation for (4S)-4-[(2S)-4,4-diethoxybutan-2-yl]-1,3-oxathiolane-2-thione?
The canonical SMILES for (4S)-4-[(2S)-4,4-diethoxybutan-2-yl]-1,3-oxathiolane-2-thione is CCOC(C[C@H](C)[C@H]1COC(=S)S1)OCC.
What is the InChIKey of (4S)-4-[(2S)-4,4-diethoxybutan-2-yl]-1,3-oxathiolane-2-thione?
The InChIKey is OJGDUDAUQDCXKM-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H20O3S2/c1-4-12-10(13-5-2)6-8(3)9-7-14-11(15)16-9/h8-10H,4-7H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of (4S)-4-[(2S)-4,4-diethoxybutan-2-yl]-1,3-oxathiolane-2-thione?
(4S)-4-[(2S)-4,4-diethoxybutan-2-yl]-1,3-oxathiolane-2-thione has a molecular weight of 264.41 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2S)-4,4-diethoxybutan-2-yl]-1,3-oxathiolane-2-thione is sourced from PubChem (CID 155300690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).