(2S)-2,3-dimethoxypropane-1-thiol

C5H12O2S — CID 6540412

IUPAC(2S)-2,3-dimethoxypropane-1-thiol
SMILESCOC[C@@H](CS)OC
InChIInChI=1S/C5H12O2S/c1-6-3-5(4-8)7-2/h5,8H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyDHPWFCPTNNKRTI-YFKPBYRVSA-N
MW136.22 g/mol
LogP0.58
Rot. Bonds4

About (2S)-2,3-dimethoxypropane-1-thiol

(2S)-2,3-dimethoxypropane-1-thiol (PubChem CID 6540412) has the molecular formula C5H12O2S and a molecular weight of 136.22 g/mol. Its IUPAC name is (2S)-2,3-dimethoxypropane-1-thiol.

Molecular Properties

Compound Name(2S)-2,3-dimethoxypropane-1-thiol
PubChem CID6540412
Molecular FormulaC5H12O2S
Molecular Weight136.22 g/mol
Exact Mass136.06
IUPAC Name(2S)-2,3-dimethoxypropane-1-thiol
SMILESCOC[C@@H](CS)OC
InChIInChI=1S/C5H12O2S/c1-6-3-5(4-8)7-2/h5,8H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyDHPWFCPTNNKRTI-YFKPBYRVSA-N
XLogP0.58
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.22
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2,3-dimethoxypropane-1-thiol 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

1,2,5,6-tetramethoxyhexane
CID 18679814
1,2-dimethoxypentane
CID 22961171
(1-methoxy-3-sulfanylpropan-2-yl) propanoate
CID 23519253
1,2-dimethoxy-4,4-dimethylpentane
CID 59679444
3-methoxy-2-methylpropane-1-thiol
CID 21429472
4,5-dimethoxypent-1-ene
CID 73040162
(3S)-3,4-dimethoxybutanal
CID 11535563
1,2-dimethoxybutane;1,2-dimethoxypropane
CID 91039470
1,2-dimethoxy-4-methylhexane
CID 123627097
1,2-dimethoxy-5,5-dimethylhexane
CID 154608131
[(2R)-2,3-dimethoxypropyl] methanesulfonate
CID 124582874
7,8-dimethoxyoct-1-ene
CID 3022579

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dimethoxypropane-1-thiol?
The IUPAC name of (2S)-2,3-dimethoxypropane-1-thiol (CID 6540412) is (2S)-2,3-dimethoxypropane-1-thiol.
What is the SMILES notation for (2S)-2,3-dimethoxypropane-1-thiol?
The canonical SMILES for (2S)-2,3-dimethoxypropane-1-thiol is COC[C@@H](CS)OC.
What is the InChIKey of (2S)-2,3-dimethoxypropane-1-thiol?
The InChIKey is DHPWFCPTNNKRTI-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H12O2S/c1-6-3-5(4-8)7-2/h5,8H,3-4H2,1-2H3/t5-/m0/s1.
What are the key properties of (2S)-2,3-dimethoxypropane-1-thiol?
(2S)-2,3-dimethoxypropane-1-thiol has a molecular weight of 136.22 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-dimethoxypropane-1-thiol is sourced from PubChem (CID 6540412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).