N-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate

C8H16NO5S2- — CID 7059586

IUPACN-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
SMILESCN(C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)[S-]
InChIInChI=1S/C8H17NO5S2/c1-9(8(15)16)2-4(11)6(13)7(14)5(12)3-10/h4-7,10-14H,2-3H2,1H3,(H,15,16)/p-1/t4-,5-,6-,7-/m1/s1
InChIKeyIBVJFULICYLKCE-DBRKOABJSA-M
MW270.35 g/mol
LogP-2.81
Rot. Bonds6

About N-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate

N-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate (PubChem CID 7059586) has the molecular formula C8H16NO5S2- and a molecular weight of 270.35 g/mol. Its IUPAC name is N-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate.

Molecular Properties

Compound NameN-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
PubChem CID7059586
Molecular FormulaC8H16NO5S2-
Molecular Weight270.35 g/mol
Exact Mass270.05
IUPAC NameN-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
SMILESCN(C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)[S-]
InChIInChI=1S/C8H17NO5S2/c1-9(8(15)16)2-4(11)6(13)7(14)5(12)3-10/h4-7,10-14H,2-3H2,1H3,(H,15,16)/p-1/t4-,5-,6-,7-/m1/s1
InChIKeyIBVJFULICYLKCE-DBRKOABJSA-M
XLogP-2.81
TPSA104.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 5-2.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

6-(dimethylamino)hexane-1,2,3,4,5-pentol;ethane
CID 171505184
(2R,3R,4R,5S)-6-(dimethylamino)hexane-1,2,3,4,5-pentol;hydrochloride
CID 169438924
N,2-dimethyl-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide
CID 154469407
sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
CID 102527026
(2R,3R,4R,5S)-6-[methyl(propan-2-yl)amino]hexane-1,2,3,4,5-pentol
CID 58957788
disodium;3-methyl-2-[2,3,4,5,6-pentahydroxyhexyl(sulfidocarbothioyl)amino]butanoate
CID 177274124
hexane-1,2,3,4,5,6-hexol;methanol
CID 174767977
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
tert-butyl N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamate
CID 13034825
iron(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;tricarbamodithioate
CID 173160651

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate?
The IUPAC name of N-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate (CID 7059586) is N-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate.
What is the SMILES notation for N-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate?
The canonical SMILES for N-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate is CN(C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)[S-].
What is the InChIKey of N-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate?
The InChIKey is IBVJFULICYLKCE-DBRKOABJSA-M. The full InChI is InChI=1S/C8H17NO5S2/c1-9(8(15)16)2-4(11)6(13)7(14)5(12)3-10/h4-7,10-14H,2-3H2,1H3,(H,15,16)/p-1/t4-,5-,6-,7-/m1/s1.
What are the key properties of N-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate?
N-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate has a molecular weight of 270.35 g/mol, XLogP of -2.81, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate is sourced from PubChem (CID 7059586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).