2-[[(2R)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate;2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate

C28H58N2O4S4 — CID 178108116

IUPAC2-[[(2R)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate;2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate
SMILESCCCC[C@@H](CC)CSSCCOC(=O)N(C)CC.CCCC[C@H](CC)CSSCCOC(=O)N(C)CC
InChIInChI=1S/2C14H29NO2S2/c2*1-5-8-9-13(6-2)12-19-18-11-10-17-14(16)15(4)7-3/h2*13H,5-12H2,1-4H3/t2*13-/m10/s1
InChIKeyFOQOFBPSHKRROZ-JACLSRQLSA-N
MW615.05 g/mol
LogP9.35
Rot. Bonds22

About 2-[[(2R)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate;2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate

2-[[(2R)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate;2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate (PubChem CID 178108116) has the molecular formula C28H58N2O4S4 and a molecular weight of 615.05 g/mol. Its IUPAC name is 2-[[(2R)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate;2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate.

Molecular Properties

Compound Name2-[[(2R)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate;2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate
PubChem CID178108116
Molecular FormulaC28H58N2O4S4
Molecular Weight615.05 g/mol
Exact Mass614.33
IUPAC Name2-[[(2R)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate;2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate
SMILESCCCC[C@@H](CC)CSSCCOC(=O)N(C)CC.CCCC[C@H](CC)CSSCCOC(=O)N(C)CC
InChIInChI=1S/2C14H29NO2S2/c2*1-5-8-9-13(6-2)12-19-18-11-10-17-14(16)15(4)7-3/h2*13H,5-12H2,1-4H3/t2*13-/m10/s1
InChIKeyFOQOFBPSHKRROZ-JACLSRQLSA-N
XLogP9.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.05
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl carbamate;molecular hydrogen
CID 178108063
2-[[(2S)-2-methylhexyl]disulfanyl]ethyl carbamate;molecular hydrogen
CID 178107959
3-aminopropyl N-ethyl-N-methylcarbamate
CID 79337730
2-aminoethyl N-ethyl-N-methylcarbamate
CID 58684517
S-(2-ethylhexyl) 2-hydroxyethanethioate
CID 57180987
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
CID 92525109
2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate
CID 87287852
4-ethyloctyl 2-methylprop-2-enoate
CID 57022473
N-(2-ethylhexyl)-N-methylprop-2-enamide
CID 150337538
2-(2-hexyldecyltrisulfanyl)ethyl 3-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecyltrisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 174330831
2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-[(3R)-1-[2-[2-[[(2S)-2-ethylhexyl]disulfanyl]ethoxycarbonylamino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 178108062

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate;2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate?
The IUPAC name of 2-[[(2R)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate;2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate (CID 178108116) is 2-[[(2R)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate;2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate.
What is the SMILES notation for 2-[[(2R)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate;2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate?
The canonical SMILES for 2-[[(2R)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate;2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate is CCCC[C@@H](CC)CSSCCOC(=O)N(C)CC.CCCC[C@H](CC)CSSCCOC(=O)N(C)CC.
What is the InChIKey of 2-[[(2R)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate;2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate?
The InChIKey is FOQOFBPSHKRROZ-JACLSRQLSA-N. The full InChI is InChI=1S/2C14H29NO2S2/c2*1-5-8-9-13(6-2)12-19-18-11-10-17-14(16)15(4)7-3/h2*13H,5-12H2,1-4H3/t2*13-/m10/s1.
What are the key properties of 2-[[(2R)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate;2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate?
2-[[(2R)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate;2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate has a molecular weight of 615.05 g/mol, XLogP of 9.35, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate;2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-ethyl-N-methylcarbamate is sourced from PubChem (CID 178108116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).