sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate

C15H30NNaO5S2 — CID 102527026

IUPACsodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
SMILESCCCCCCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)[S-].[Na+]
InChIInChI=1S/C15H31NO5S2.Na/c1-2-3-4-5-6-7-8-16(15(22)23)9-11(18)13(20)14(21)12(19)10-17;/h11-14,17-21H,2-10H2,1H3,(H,22,23);/q;+1/p-1/t11-,12+,13+,14+;/m0./s1
InChIKeyQRFCJKQPGCSHBR-PKJCYYJESA-M
MW391.53 g/mol
LogP-3.08
Rot. Bonds13

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

sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate (PubChem CID 102527026) has the molecular formula C15H30NNaO5S2 and a molecular weight of 391.53 g/mol. Its IUPAC name is sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate.

Molecular Properties

Compound Namesodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
PubChem CID102527026
Molecular FormulaC15H30NNaO5S2
Molecular Weight391.53 g/mol
Exact Mass391.15
IUPAC Namesodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
SMILESCCCCCCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)[S-].[Na+]
InChIInChI=1S/C15H31NO5S2.Na/c1-2-3-4-5-6-7-8-16(15(22)23)9-11(18)13(20)14(21)12(19)10-17;/h11-14,17-21H,2-10H2,1H3,(H,22,23);/q;+1/p-1/t11-,12+,13+,14+;/m0./s1
InChIKeyQRFCJKQPGCSHBR-PKJCYYJESA-M
XLogP-3.08
TPSA104.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 5-3.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium N,N-dihexylcarbamodithioate
CID 23671974
N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
CID 18649780
CID 22164562
CID 22164562
(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
tetrakis(N,N-di(tetradecyl)carbamodithioate);molybdenum(4+)
CID 139855060
hexakis(N,N-dihexylcarbamodithioate);molybdenum
CID 18926193
tetrakis(N-dodecyl-N-hexadecylcarbamodithioate);molybdenum(4+)
CID 141332595
(2R,3S,4R,5R)-6-[heptadecyl(methyl)amino]hexane-1,2,3,4,5-pentol
CID 10478004
(2R,3S,4R,5R)-6-[dodecyl(methyl)amino]hexane-1,2,3,4,5-pentol
CID 10316673
6-[methyl(undecyl)amino]hexane-1,2,3,4,5-pentol
CID 72549336
bis(N,N-dipentylcarbamodithioate);zinc
CID 3544047
hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide
CID 19708628

Frequently Asked Questions

What is the IUPAC name of sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate?
The IUPAC name of sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate (CID 102527026) is sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate.
What is the SMILES notation for sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate?
The canonical SMILES for sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate is CCCCCCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)[S-].[Na+].
What is the InChIKey of sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate?
The InChIKey is QRFCJKQPGCSHBR-PKJCYYJESA-M. The full InChI is InChI=1S/C15H31NO5S2.Na/c1-2-3-4-5-6-7-8-16(15(22)23)9-11(18)13(20)14(21)12(19)10-17;/h11-14,17-21H,2-10H2,1H3,(H,22,23);/q;+1/p-1/t11-,12+,13+,14+;/m0./s1.
What are the key properties of sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate?
sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate has a molecular weight of 391.53 g/mol, XLogP of -3.08, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate is sourced from PubChem (CID 102527026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).