(4S)-4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione

C10H18O3S2 — CID 139384512

IUPAC(4S)-4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione
SMILESCCOC(CC[C@H]1COC(=S)S1)OCC
InChIInChI=1S/C10H18O3S2/c1-3-11-9(12-4-2)6-5-8-7-13-10(14)15-8/h8-9H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyUPDHDDZLIXJMOL-QMMMGPOBSA-N
MW250.38 g/mol
LogP2.58
Rot. Bonds7

About (4S)-4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione

(4S)-4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione (PubChem CID 139384512) has the molecular formula C10H18O3S2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (4S)-4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione.

Molecular Properties

Compound Name(4S)-4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione
PubChem CID139384512
Molecular FormulaC10H18O3S2
Molecular Weight250.38 g/mol
Exact Mass250.07
IUPAC Name(4S)-4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione
SMILESCCOC(CC[C@H]1COC(=S)S1)OCC
InChIInChI=1S/C10H18O3S2/c1-3-11-9(12-4-2)6-5-8-7-13-10(14)15-8/h8-9H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyUPDHDDZLIXJMOL-QMMMGPOBSA-N
XLogP2.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 52.58
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-(3,3-diethoxypropyl)-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

Related Compounds

2-[4-(1,3-Dithiolan-2-yl)butoxy]oxane
CID 10978289
4-Methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione
CID 11121380
2-(3-Methylsulfanylpropoxy)oxane
CID 89085038
1-Methylsulfanyl-5-(1-propoxypropoxy)pentane
CID 89293191
4-(3,3-Diethoxypropyl)-1,3-oxathiolane-2-thione
CID 139384535
2-[3-(3-Propylsulfanylpropylsulfanyl)propoxy]oxane
CID 143080012
methyl-[(2S)-5-(oxan-2-yloxy)pentan-2-yl]-sulfanylidene-lambda4-sulfane
CID 147463001
(4S)-4-[(2S)-4,4-diethoxybutan-2-yl]-1,3-oxathiolane-2-thione
CID 155300690
2-[2-(Thiolan-2-yloxy)thiolan-2-yl]oxyoxane
CID 176149634
2-(4-Methylsulfanylbutyl)-1,3-dioxolane
CID 102433266

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione?
The IUPAC name of (4S)-4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione (CID 139384512) is (4S)-4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione.
What is the SMILES notation for (4S)-4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione?
The canonical SMILES for (4S)-4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione is CCOC(CC[C@H]1COC(=S)S1)OCC.
What is the InChIKey of (4S)-4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione?
The InChIKey is UPDHDDZLIXJMOL-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18O3S2/c1-3-11-9(12-4-2)6-5-8-7-13-10(14)15-8/h8-9H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of (4S)-4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione?
(4S)-4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione has a molecular weight of 250.38 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione is sourced from PubChem (CID 139384512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).