N-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]-N-[2-(thiiran-2-ylmethoxy)ethyl]butan-1-amine

C18H36N2O2S4 — CID 170107968

IUPACN-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]-N-[2-(thiiran-2-ylmethoxy)ethyl]butan-1-amine
SMILESCCCCN(CCOCC1CS1)SSN(CCCC)CCOCC1CS1
InChIInChI=1S/C18H36N2O2S4/c1-3-5-7-19(9-11-21-13-17-15-23-17)25-26-20(8-6-4-2)10-12-22-14-18-16-24-18/h17-18H,3-16H2,1-2H3
InChIKeyJBIGYBVKUJVRTH-UHFFFAOYSA-N
MW440.77 g/mol
LogP4.67
Rot. Bonds19

About N-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]-N-[2-(thiiran-2-ylmethoxy)ethyl]butan-1-amine

N-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]-N-[2-(thiiran-2-ylmethoxy)ethyl]butan-1-amine (PubChem CID 170107968) has the molecular formula C18H36N2O2S4 and a molecular weight of 440.77 g/mol. Its IUPAC name is N-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]-N-[2-(thiiran-2-ylmethoxy)ethyl]butan-1-amine.

Molecular Properties

Compound NameN-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]-N-[2-(thiiran-2-ylmethoxy)ethyl]butan-1-amine
PubChem CID170107968
Molecular FormulaC18H36N2O2S4
Molecular Weight440.77 g/mol
Exact Mass440.17
IUPAC NameN-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]-N-[2-(thiiran-2-ylmethoxy)ethyl]butan-1-amine
SMILESCCCCN(CCOCC1CS1)SSN(CCCC)CCOCC1CS1
InChIInChI=1S/C18H36N2O2S4/c1-3-5-7-19(9-11-21-13-17-15-23-17)25-26-20(8-6-4-2)10-12-22-14-18-16-24-18/h17-18H,3-16H2,1-2H3
InChIKeyJBIGYBVKUJVRTH-UHFFFAOYSA-N
XLogP4.67
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.77
LogP ≤ 54.67
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

triethoxy-[3-(thiiran-2-ylmethoxy)propyl]silane
CID 90110573
N-(cyclopropylmethyl)-N-methylsulfanylbutan-1-amine
CID 155007280
2-(thiiran-2-ylmethoxy)-N-(thiiran-2-ylmethyl)ethanamine
CID 170279774
2-(methoxymethyl)thiirane
CID 29837
CID 166063430
CID 166063430
N,N-bis(2-ethoxyethyl)butan-1-amine
CID 91213413
N-butyl-N-[2-[2-(diethylamino)ethoxy]ethyl]butan-1-amine
CID 19822695
N-butyl-N-tert-butylsulfanylbutan-1-amine
CID 3028251
2-[butyl-[[butyl-[2-[2-(2-methyloxan-4-yl)acetyl]oxyethyl]amino]disulfanyl]amino]ethyl 2-(7-oxabicyclo[4.1.0]heptan-3-yl)acetate
CID 170107844
N-propyl-N-(2-prop-2-ynoxyethyl)butan-1-amine
CID 88915185
dodecoxymethylcyclopropane;methane;tetradecoxymethylcyclopropane;tridecoxymethylcyclopropane
CID 161458556
N-butyl-N-(2-ethoxyethyl)hydroxylamine
CID 88829562

Frequently Asked Questions

What is the IUPAC name of N-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]-N-[2-(thiiran-2-ylmethoxy)ethyl]butan-1-amine?
The IUPAC name of N-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]-N-[2-(thiiran-2-ylmethoxy)ethyl]butan-1-amine (CID 170107968) is N-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]-N-[2-(thiiran-2-ylmethoxy)ethyl]butan-1-amine.
What is the SMILES notation for N-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]-N-[2-(thiiran-2-ylmethoxy)ethyl]butan-1-amine?
The canonical SMILES for N-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]-N-[2-(thiiran-2-ylmethoxy)ethyl]butan-1-amine is CCCCN(CCOCC1CS1)SSN(CCCC)CCOCC1CS1.
What is the InChIKey of N-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]-N-[2-(thiiran-2-ylmethoxy)ethyl]butan-1-amine?
The InChIKey is JBIGYBVKUJVRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O2S4/c1-3-5-7-19(9-11-21-13-17-15-23-17)25-26-20(8-6-4-2)10-12-22-14-18-16-24-18/h17-18H,3-16H2,1-2H3.
What are the key properties of N-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]-N-[2-(thiiran-2-ylmethoxy)ethyl]butan-1-amine?
N-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]-N-[2-(thiiran-2-ylmethoxy)ethyl]butan-1-amine has a molecular weight of 440.77 g/mol, XLogP of 4.67, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]-N-[2-(thiiran-2-ylmethoxy)ethyl]butan-1-amine is sourced from PubChem (CID 170107968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).