5-[(2S,3S,4R)-3,4-diaminothiolan-2-yl]pentan-1-ol

C9H20N2OS — CID 151296817

IUPAC5-[(2S,3S,4R)-3,4-diaminothiolan-2-yl]pentan-1-ol
SMILESN[C@@H]1[C@H](CCCCCO)SC[C@@H]1N
InChIInChI=1S/C9H20N2OS/c10-7-6-13-8(9(7)11)4-2-1-3-5-12/h7-9,12H,1-6,10-11H2/t7-,8-,9-/m0/s1
InChIKeyOBOQMRWEIOXMGM-CIUDSAMLSA-N
MW204.34 g/mol
LogP0.31
Rot. Bonds5

About 5-[(2S,3S,4R)-3,4-diaminothiolan-2-yl]pentan-1-ol

5-[(2S,3S,4R)-3,4-diaminothiolan-2-yl]pentan-1-ol (PubChem CID 151296817) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is 5-[(2S,3S,4R)-3,4-diaminothiolan-2-yl]pentan-1-ol.

Molecular Properties

Compound Name5-[(2S,3S,4R)-3,4-diaminothiolan-2-yl]pentan-1-ol
PubChem CID151296817
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Name5-[(2S,3S,4R)-3,4-diaminothiolan-2-yl]pentan-1-ol
SMILESN[C@@H]1[C@H](CCCCCO)SC[C@@H]1N
InChIInChI=1S/C9H20N2OS/c10-7-6-13-8(9(7)11)4-2-1-3-5-12/h7-9,12H,1-6,10-11H2/t7-,8-,9-/m0/s1
InChIKeyOBOQMRWEIOXMGM-CIUDSAMLSA-N
XLogP0.31
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-hydroxypentyl)thiolan-3-one
CID 83196587
6-[(3S)-dithiolan-3-yl]hexan-1-ol
CID 170367733
tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol)
CID 159258975
hexane-1,6-diol;octane-1,8-diol
CID 21202869
pentadecane-1,15-diol
CID 518994
tricosane-1,23-diol
CID 25144332
trioctacontane-1,83-diol
CID 87526146
heptane-1,7-diol;nonane-1,9-diol
CID 174499055
dodecane-1,12-diol;tridecane-1,13-diol
CID 87338508
(2R,3R,4R)-2-(5-hydroxypentyl)pyrrolidine-3,4-diol
CID 45380291
7-(2-amino-5-hexylcyclopentyl)heptan-1-ol
CID 23220320
36-aminohexatriacontan-1-ol
CID 87686190

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S,4R)-3,4-diaminothiolan-2-yl]pentan-1-ol?
The IUPAC name of 5-[(2S,3S,4R)-3,4-diaminothiolan-2-yl]pentan-1-ol (CID 151296817) is 5-[(2S,3S,4R)-3,4-diaminothiolan-2-yl]pentan-1-ol.
What is the SMILES notation for 5-[(2S,3S,4R)-3,4-diaminothiolan-2-yl]pentan-1-ol?
The canonical SMILES for 5-[(2S,3S,4R)-3,4-diaminothiolan-2-yl]pentan-1-ol is N[C@@H]1[C@H](CCCCCO)SC[C@@H]1N.
What is the InChIKey of 5-[(2S,3S,4R)-3,4-diaminothiolan-2-yl]pentan-1-ol?
The InChIKey is OBOQMRWEIOXMGM-CIUDSAMLSA-N. The full InChI is InChI=1S/C9H20N2OS/c10-7-6-13-8(9(7)11)4-2-1-3-5-12/h7-9,12H,1-6,10-11H2/t7-,8-,9-/m0/s1.
What are the key properties of 5-[(2S,3S,4R)-3,4-diaminothiolan-2-yl]pentan-1-ol?
5-[(2S,3S,4R)-3,4-diaminothiolan-2-yl]pentan-1-ol has a molecular weight of 204.34 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S,4R)-3,4-diaminothiolan-2-yl]pentan-1-ol is sourced from PubChem (CID 151296817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).