9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(2-hydroxyethyldisulfanyl)propoxy]ethyl]carbamate

C18H29NO4S2 — CID 167151238

IUPAC9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(2-hydroxyethyldisulfanyl)propoxy]ethyl]carbamate
SMILESO=C(NCCOCCCSSCCO)OCC1C2CCC#CCCC21
InChIInChI=1S/C18H29NO4S2/c20-9-13-25-24-12-5-10-22-11-8-19-18(21)23-14-17-15-6-3-1-2-4-7-16(15)17/h15-17,20H,3-14H2,(H,19,21)
InChIKeyYBWJKTPLTPDPGD-UHFFFAOYSA-N
MW387.57 g/mol
LogP2.93
Rot. Bonds12

About 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(2-hydroxyethyldisulfanyl)propoxy]ethyl]carbamate

9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(2-hydroxyethyldisulfanyl)propoxy]ethyl]carbamate (PubChem CID 167151238) has the molecular formula C18H29NO4S2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(2-hydroxyethyldisulfanyl)propoxy]ethyl]carbamate.

Molecular Properties

Compound Name9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(2-hydroxyethyldisulfanyl)propoxy]ethyl]carbamate
PubChem CID167151238
Molecular FormulaC18H29NO4S2
Molecular Weight387.57 g/mol
Exact Mass387.15
IUPAC Name9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(2-hydroxyethyldisulfanyl)propoxy]ethyl]carbamate
SMILESO=C(NCCOCCCSSCCO)OCC1C2CCC#CCCC21
InChIInChI=1S/C18H29NO4S2/c20-9-13-25-24-12-5-10-22-11-8-19-18(21)23-14-17-15-6-3-1-2-4-7-16(15)17/h15-17,20H,3-14H2,(H,19,21)
InChIKeyYBWJKTPLTPDPGD-UHFFFAOYSA-N
XLogP2.93
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.93
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': 'triple_bond', 'substructure': 'N/A'}

Analyze 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(2-hydroxyethyldisulfanyl)propoxy]ethyl]carbamate with MolForge

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Related Compounds

[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 75412402
[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 172948321
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 75412395
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[[(4Z)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 137402895
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]carbamate
CID 170175803
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170071872
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]ethyl]carbamate
CID 168801078
2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethyl hydrogen phosphate
CID 169303589
2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate
CID 155646072
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 121242067
(2,3,4,5,6-pentafluorophenyl) 3-[2-(8-bicyclo[5.1.0]oct-3-ynylmethoxycarbonylamino)ethoxy]propanoate
CID 168721948
2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 154803626

Frequently Asked Questions

What is the IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(2-hydroxyethyldisulfanyl)propoxy]ethyl]carbamate?
The IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(2-hydroxyethyldisulfanyl)propoxy]ethyl]carbamate (CID 167151238) is 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(2-hydroxyethyldisulfanyl)propoxy]ethyl]carbamate.
What is the SMILES notation for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(2-hydroxyethyldisulfanyl)propoxy]ethyl]carbamate?
The canonical SMILES for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(2-hydroxyethyldisulfanyl)propoxy]ethyl]carbamate is O=C(NCCOCCCSSCCO)OCC1C2CCC#CCCC21.
What is the InChIKey of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(2-hydroxyethyldisulfanyl)propoxy]ethyl]carbamate?
The InChIKey is YBWJKTPLTPDPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4S2/c20-9-13-25-24-12-5-10-22-11-8-19-18(21)23-14-17-15-6-3-1-2-4-7-16(15)17/h15-17,20H,3-14H2,(H,19,21).
What are the key properties of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(2-hydroxyethyldisulfanyl)propoxy]ethyl]carbamate?
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(2-hydroxyethyldisulfanyl)propoxy]ethyl]carbamate has a molecular weight of 387.57 g/mol, XLogP of 2.93, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(2-hydroxyethyldisulfanyl)propoxy]ethyl]carbamate is sourced from PubChem (CID 167151238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).