methyl 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]acetate

C16H29NO4S2 — CID 58492937

IUPACmethyl 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]acetate
SMILESCCCC1(CNC(=O)OCCSSCC(=O)OC)CCCCC1
InChIInChI=1S/C16H29NO4S2/c1-3-7-16(8-5-4-6-9-16)13-17-15(19)21-10-11-22-23-12-14(18)20-2/h3-13H2,1-2H3,(H,17,19)
InChIKeyNCATXEMOUUMLGN-UHFFFAOYSA-N
MW363.55 g/mol
LogP4.02
Rot. Bonds10

About methyl 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]acetate

methyl 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]acetate (PubChem CID 58492937) has the molecular formula C16H29NO4S2 and a molecular weight of 363.55 g/mol. Its IUPAC name is methyl 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]acetate
PubChem CID58492937
Molecular FormulaC16H29NO4S2
Molecular Weight363.55 g/mol
Exact Mass363.15
IUPAC Namemethyl 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]acetate
SMILESCCCC1(CNC(=O)OCCSSCC(=O)OC)CCCCC1
InChIInChI=1S/C16H29NO4S2/c1-3-7-16(8-5-4-6-9-16)13-17-15(19)21-10-11-22-23-12-14(18)20-2/h3-13H2,1-2H3,(H,17,19)
InChIKeyNCATXEMOUUMLGN-UHFFFAOYSA-N
XLogP4.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]ethyl 4-(2-propylpentanoylamino)butanoate
CID 58493110
2-[2-[[1-(2-amino-2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl acetate
CID 11689715
2-[2-[[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]acetic acid
CID 89001347
2-[1-[[2-[2-(4-oxo-5-propyloctanoyl)oxyethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 58607975
ethyl N-[(1-propylcyclopropyl)methyl]carbamate
CID 103762312
methyl N-[[1-[(methoxycarbonylamino)methyl]cyclohexyl]methyl]carbamate
CID 19883848
ethyl 2-[1-[[2-[2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]carbamoyloxy]ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate
CID 58607757
2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 91170638
ethyl 2-[1-[[2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate
CID 54588575
methyl N-[[1-(hydroxymethyl)cyclohexyl]methyl]carbamate
CID 110292599
methyl 2-(1-propylcyclopropyl)acetate
CID 123587364
2-(cyclopropylmethylamino)-N-[(1-propylcyclobutyl)methyl]acetamide;hydrochloride
CID 119821719

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]acetate?
The IUPAC name of methyl 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]acetate (CID 58492937) is methyl 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]acetate.
What is the SMILES notation for methyl 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]acetate?
The canonical SMILES for methyl 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]acetate is CCCC1(CNC(=O)OCCSSCC(=O)OC)CCCCC1.
What is the InChIKey of methyl 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]acetate?
The InChIKey is NCATXEMOUUMLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4S2/c1-3-7-16(8-5-4-6-9-16)13-17-15(19)21-10-11-22-23-12-14(18)20-2/h3-13H2,1-2H3,(H,17,19).
What are the key properties of methyl 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]acetate?
methyl 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]acetate has a molecular weight of 363.55 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]acetate is sourced from PubChem (CID 58492937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).