molecular hydrogen;4-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]butyl N-but-2-ynylcarbamate

C15H32N2O3S2 — CID 169266897

IUPACmolecular hydrogen;4-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]butyl N-but-2-ynylcarbamate
SMILESCC#CCNC(=O)OCCCCOCSSCCNC(C)C.[H][H].[H][H]
InChIInChI=1S/C15H28N2O3S2.2H2/c1-4-5-8-17-15(18)20-11-7-6-10-19-13-22-21-12-9-16-14(2)3;;/h14,16H,6-13H2,1-3H3,(H,17,18);2*1H
InChIKeyFEBCHGCVZXFWSS-UHFFFAOYSA-N
MW352.57 g/mol
LogP3.36
Rot. Bonds13

About molecular hydrogen;4-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]butyl N-but-2-ynylcarbamate

molecular hydrogen;4-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]butyl N-but-2-ynylcarbamate (PubChem CID 169266897) has the molecular formula C15H32N2O3S2 and a molecular weight of 352.57 g/mol. Its IUPAC name is molecular hydrogen;4-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]butyl N-but-2-ynylcarbamate.

Molecular Properties

Compound Namemolecular hydrogen;4-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]butyl N-but-2-ynylcarbamate
PubChem CID169266897
Molecular FormulaC15H32N2O3S2
Molecular Weight352.57 g/mol
Exact Mass352.19
IUPAC Namemolecular hydrogen;4-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]butyl N-but-2-ynylcarbamate
SMILESCC#CCNC(=O)OCCCCOCSSCCNC(C)C.[H][H].[H][H]
InChIInChI=1S/C15H28N2O3S2.2H2/c1-4-5-8-17-15(18)20-11-7-6-10-19-13-22-21-12-9-16-14(2)3;;/h14,16H,6-13H2,1-3H3,(H,17,18);2*1H
InChIKeyFEBCHGCVZXFWSS-UHFFFAOYSA-N
XLogP3.36
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one
CID 153336667
8-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]octan-4-one
CID 139445208
5-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]-N-prop-2-enylpentanamide
CID 146499201
4-[1-[[2-methyl-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethylcarbamoyloxy]butan-2-yl]disulfanyl]ethoxy]butyl N-but-2-ynylcarbamate
CID 166807192
1-(2-pent-2-ynoxyethylamino)-6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one
CID 153366133
4-[[[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]disulfanyl]methoxy]butyl N-but-2-ynylcarbamate
CID 167289953
4-[1-[2-(1-iodoethylamino)ethyldisulfanyl]ethoxy]butyl N-(4-methylpent-2-ynyl)carbamate
CID 166807131
[3-(4-aminobutoxymethyldisulfanyl)-3-methylbutyl] N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]carbamate
CID 163281773
1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea
CID 155048814
[3-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate
CID 170111240
2-methyl-9-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]nonane-3,6-dione;2-methyl-9-[2-(propan-2-ylamino)ethyldisulfanyl]nonane-3,6-dione
CID 159457900
N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen
CID 163281743

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;4-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]butyl N-but-2-ynylcarbamate?
The IUPAC name of molecular hydrogen;4-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]butyl N-but-2-ynylcarbamate (CID 169266897) is molecular hydrogen;4-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]butyl N-but-2-ynylcarbamate.
What is the SMILES notation for molecular hydrogen;4-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]butyl N-but-2-ynylcarbamate?
The canonical SMILES for molecular hydrogen;4-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]butyl N-but-2-ynylcarbamate is CC#CCNC(=O)OCCCCOCSSCCNC(C)C.[H][H].[H][H].
What is the InChIKey of molecular hydrogen;4-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]butyl N-but-2-ynylcarbamate?
The InChIKey is FEBCHGCVZXFWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S2.2H2/c1-4-5-8-17-15(18)20-11-7-6-10-19-13-22-21-12-9-16-14(2)3;;/h14,16H,6-13H2,1-3H3,(H,17,18);2*1H.
What are the key properties of molecular hydrogen;4-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]butyl N-but-2-ynylcarbamate?
molecular hydrogen;4-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]butyl N-but-2-ynylcarbamate has a molecular weight of 352.57 g/mol, XLogP of 3.36, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;4-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]butyl N-but-2-ynylcarbamate is sourced from PubChem (CID 169266897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).