N-[(E)-3-ethylsulfanyl-2-methylprop-1-enyl]sulfanyl-N-methylmethanamine

C8H17NS2 — CID 129313333

IUPACN-[(E)-3-ethylsulfanyl-2-methylprop-1-enyl]sulfanyl-N-methylmethanamine
SMILESCCSC/C(C)=C/SN(C)C
InChIInChI=1S/C8H17NS2/c1-5-10-6-8(2)7-11-9(3)4/h7H,5-6H2,1-4H3/b8-7+
InChIKeyKIKCWCFPJIYPRR-BQYQJAHWSA-N
MW191.37 g/mol
LogP2.85
Rot. Bonds5

About N-[(E)-3-ethylsulfanyl-2-methylprop-1-enyl]sulfanyl-N-methylmethanamine

N-[(E)-3-ethylsulfanyl-2-methylprop-1-enyl]sulfanyl-N-methylmethanamine (PubChem CID 129313333) has the molecular formula C8H17NS2 and a molecular weight of 191.37 g/mol. Its IUPAC name is N-[(E)-3-ethylsulfanyl-2-methylprop-1-enyl]sulfanyl-N-methylmethanamine.

Molecular Properties

Compound NameN-[(E)-3-ethylsulfanyl-2-methylprop-1-enyl]sulfanyl-N-methylmethanamine
PubChem CID129313333
Molecular FormulaC8H17NS2
Molecular Weight191.37 g/mol
Exact Mass191.08
IUPAC NameN-[(E)-3-ethylsulfanyl-2-methylprop-1-enyl]sulfanyl-N-methylmethanamine
SMILESCCSC/C(C)=C/SN(C)C
InChIInChI=1S/C8H17NS2/c1-5-10-6-8(2)7-11-9(3)4/h7H,5-6H2,1-4H3/b8-7+
InChIKeyKIKCWCFPJIYPRR-BQYQJAHWSA-N
XLogP2.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.37
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-ethylsulfanyl-2-methylprop-1-enyl]sulfanyl-N-methylmethanamine?
The IUPAC name of N-[(E)-3-ethylsulfanyl-2-methylprop-1-enyl]sulfanyl-N-methylmethanamine (CID 129313333) is N-[(E)-3-ethylsulfanyl-2-methylprop-1-enyl]sulfanyl-N-methylmethanamine.
What is the SMILES notation for N-[(E)-3-ethylsulfanyl-2-methylprop-1-enyl]sulfanyl-N-methylmethanamine?
The canonical SMILES for N-[(E)-3-ethylsulfanyl-2-methylprop-1-enyl]sulfanyl-N-methylmethanamine is CCSC/C(C)=C/SN(C)C.
What is the InChIKey of N-[(E)-3-ethylsulfanyl-2-methylprop-1-enyl]sulfanyl-N-methylmethanamine?
The InChIKey is KIKCWCFPJIYPRR-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H17NS2/c1-5-10-6-8(2)7-11-9(3)4/h7H,5-6H2,1-4H3/b8-7+.
What are the key properties of N-[(E)-3-ethylsulfanyl-2-methylprop-1-enyl]sulfanyl-N-methylmethanamine?
N-[(E)-3-ethylsulfanyl-2-methylprop-1-enyl]sulfanyl-N-methylmethanamine has a molecular weight of 191.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-ethylsulfanyl-2-methylprop-1-enyl]sulfanyl-N-methylmethanamine is sourced from PubChem (CID 129313333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).