(2S)-3-(1,4-dithian-2-ylmethylamino)propane-1,2-diol

C8H17NO2S2 — CID 104866322

IUPAC(2S)-3-(1,4-dithian-2-ylmethylamino)propane-1,2-diol
SMILESOC[C@@H](O)CNCC1CSCCS1
InChIInChI=1S/C8H17NO2S2/c10-5-7(11)3-9-4-8-6-12-1-2-13-8/h7-11H,1-6H2/t7-,8?/m0/s1
InChIKeyMCEKZMIUYCTNKA-JAMMHHFISA-N
MW223.36 g/mol
LogP-0.22
Rot. Bonds5

About (2S)-3-(1,4-dithian-2-ylmethylamino)propane-1,2-diol

(2S)-3-(1,4-dithian-2-ylmethylamino)propane-1,2-diol (PubChem CID 104866322) has the molecular formula C8H17NO2S2 and a molecular weight of 223.36 g/mol. Its IUPAC name is (2S)-3-(1,4-dithian-2-ylmethylamino)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(1,4-dithian-2-ylmethylamino)propane-1,2-diol
PubChem CID104866322
Molecular FormulaC8H17NO2S2
Molecular Weight223.36 g/mol
Exact Mass223.07
IUPAC Name(2S)-3-(1,4-dithian-2-ylmethylamino)propane-1,2-diol
SMILESOC[C@@H](O)CNCC1CSCCS1
InChIInChI=1S/C8H17NO2S2/c10-5-7(11)3-9-4-8-6-12-1-2-13-8/h7-11H,1-6H2/t7-,8?/m0/s1
InChIKeyMCEKZMIUYCTNKA-JAMMHHFISA-N
XLogP-0.22
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-(1,4-dithian-2-ylmethylamino)propane-1,2-diol 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-(1,4-dithian-2-ylmethylamino)-3-(2-methoxyethoxy)propan-2-ol
CID 106990535
methyl 2-acetamido-3-(1,4-dithian-2-ylmethylamino)propanoate
CID 103264379
N-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine
CID 115868552
(2R)-N-(1,4-dithian-2-ylmethyl)-2-hydroxypropanamide
CID 130686027
3-(cyclopentylmethylamino)propane-1,2-diol
CID 60900461
4-(1,4-dithian-2-ylmethylamino)pentan-1-ol
CID 115972534
(2R)-3-[[(2S)-2,3-dihydroxypropyl]amino]propane-1,2-diol
CID 93482173
3-(cycloheptylmethylamino)propane-1,2-diol
CID 66176972
4-(1,4-dithian-2-ylmethylamino)-3-methylbut-2-enoic acid
CID 103264360
1-pyrrolidin-1-yl-3-(thiolan-2-ylmethylamino)propan-2-ol
CID 80584749
(2S)-3-(thian-3-ylamino)propane-1,2-diol
CID 104870598
4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol
CID 113256943

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1,4-dithian-2-ylmethylamino)propane-1,2-diol?
The IUPAC name of (2S)-3-(1,4-dithian-2-ylmethylamino)propane-1,2-diol (CID 104866322) is (2S)-3-(1,4-dithian-2-ylmethylamino)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(1,4-dithian-2-ylmethylamino)propane-1,2-diol?
The canonical SMILES for (2S)-3-(1,4-dithian-2-ylmethylamino)propane-1,2-diol is OC[C@@H](O)CNCC1CSCCS1.
What is the InChIKey of (2S)-3-(1,4-dithian-2-ylmethylamino)propane-1,2-diol?
The InChIKey is MCEKZMIUYCTNKA-JAMMHHFISA-N. The full InChI is InChI=1S/C8H17NO2S2/c10-5-7(11)3-9-4-8-6-12-1-2-13-8/h7-11H,1-6H2/t7-,8?/m0/s1.
What are the key properties of (2S)-3-(1,4-dithian-2-ylmethylamino)propane-1,2-diol?
(2S)-3-(1,4-dithian-2-ylmethylamino)propane-1,2-diol has a molecular weight of 223.36 g/mol, XLogP of -0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1,4-dithian-2-ylmethylamino)propane-1,2-diol is sourced from PubChem (CID 104866322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).