[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propylcarbamodithioic acid

C10H21NO5S2 — CID 102527023

IUPAC[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propylcarbamodithioic acid
SMILESCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)S
InChIInChI=1S/C10H21NO5S2/c1-2-3-11(10(17)18)4-6(13)8(15)9(16)7(14)5-12/h6-9,12-16H,2-5H2,1H3,(H,17,18)/t6-,7+,8+,9+/m0/s1
InChIKeyHHOXBIIPESXWCE-JQCXWYLXSA-N
MW299.41 g/mol
LogP-1.65
Rot. Bonds8

About [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propylcarbamodithioic acid

[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propylcarbamodithioic acid (PubChem CID 102527023) has the molecular formula C10H21NO5S2 and a molecular weight of 299.41 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propylcarbamodithioic acid.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propylcarbamodithioic acid
PubChem CID102527023
Molecular FormulaC10H21NO5S2
Molecular Weight299.41 g/mol
Exact Mass299.09
IUPAC Name[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propylcarbamodithioic acid
SMILESCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)S
InChIInChI=1S/C10H21NO5S2/c1-2-3-11(10(17)18)4-6(13)8(15)9(16)7(14)5-12/h6-9,12-16H,2-5H2,1H3,(H,17,18)/t6-,7+,8+,9+/m0/s1
InChIKeyHHOXBIIPESXWCE-JQCXWYLXSA-N
XLogP-1.65
TPSA104.39 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.41
LogP ≤ 5-1.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propyl-2-sulfanylacetamide
CID 129251874
sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
CID 102527026
potassium [4-[dithiocarboxy(2-hydroxyethyl)amino]-2,3-dihydroxybutyl]-(2-hydroxyethyl)carbamodithioic acid
CID 54603814
(2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol
CID 101236123
(2R,3S,4R,5R)-6-[heptadecyl(methyl)amino]hexane-1,2,3,4,5-pentol
CID 10478004
6-[methyl(undecyl)amino]hexane-1,2,3,4,5-pentol
CID 72549336
(2R,3S,4R,5R)-6-[dodecyl(methyl)amino]hexane-1,2,3,4,5-pentol
CID 10316673
N-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
CID 7059586
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
(2R,3R,4R,5S)-6-(dimethylamino)hexane-1,2,3,4,5-pentol;hydrochloride
CID 169438924
6-(dimethylamino)hexane-1,2,3,4,5-pentol;ethane
CID 171505184
N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
CID 18649780

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propylcarbamodithioic acid?
The IUPAC name of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propylcarbamodithioic acid (CID 102527023) is [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propylcarbamodithioic acid.
What is the SMILES notation for [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propylcarbamodithioic acid?
The canonical SMILES for [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propylcarbamodithioic acid is CCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)S.
What is the InChIKey of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propylcarbamodithioic acid?
The InChIKey is HHOXBIIPESXWCE-JQCXWYLXSA-N. The full InChI is InChI=1S/C10H21NO5S2/c1-2-3-11(10(17)18)4-6(13)8(15)9(16)7(14)5-12/h6-9,12-16H,2-5H2,1H3,(H,17,18)/t6-,7+,8+,9+/m0/s1.
What are the key properties of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propylcarbamodithioic acid?
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propylcarbamodithioic acid has a molecular weight of 299.41 g/mol, XLogP of -1.65, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propylcarbamodithioic acid is sourced from PubChem (CID 102527023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).