(Z)-4-hexylsulfanyl-N-methoxybutan-2-imine

C11H23NOS — CID 5466314

IUPAC(Z)-4-hexylsulfanyl-N-methoxybutan-2-imine
SMILESCCCCCCSCC/C(C)=N\OC
InChIInChI=1S/C11H23NOS/c1-4-5-6-7-9-14-10-8-11(2)12-13-3/h4-10H2,1-3H3/b12-11-
InChIKeyCXMWHEIBSHXAQB-QXMHVHEDSA-N
MW217.38 g/mol
LogP3.71
Rot. Bonds9

About (Z)-4-hexylsulfanyl-N-methoxybutan-2-imine

(Z)-4-hexylsulfanyl-N-methoxybutan-2-imine (PubChem CID 5466314) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is (Z)-4-hexylsulfanyl-N-methoxybutan-2-imine.

Molecular Properties

Compound Name(Z)-4-hexylsulfanyl-N-methoxybutan-2-imine
PubChem CID5466314
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name(Z)-4-hexylsulfanyl-N-methoxybutan-2-imine
SMILESCCCCCCSCC/C(C)=N\OC
InChIInChI=1S/C11H23NOS/c1-4-5-6-7-9-14-10-8-11(2)12-13-3/h4-10H2,1-3H3/b12-11-
InChIKeyCXMWHEIBSHXAQB-QXMHVHEDSA-N
XLogP3.71
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hexylsulfanyl-N-methoxybutan-2-imine?
The IUPAC name of (Z)-4-hexylsulfanyl-N-methoxybutan-2-imine (CID 5466314) is (Z)-4-hexylsulfanyl-N-methoxybutan-2-imine.
What is the SMILES notation for (Z)-4-hexylsulfanyl-N-methoxybutan-2-imine?
The canonical SMILES for (Z)-4-hexylsulfanyl-N-methoxybutan-2-imine is CCCCCCSCC/C(C)=N\OC.
What is the InChIKey of (Z)-4-hexylsulfanyl-N-methoxybutan-2-imine?
The InChIKey is CXMWHEIBSHXAQB-QXMHVHEDSA-N. The full InChI is InChI=1S/C11H23NOS/c1-4-5-6-7-9-14-10-8-11(2)12-13-3/h4-10H2,1-3H3/b12-11-.
What are the key properties of (Z)-4-hexylsulfanyl-N-methoxybutan-2-imine?
(Z)-4-hexylsulfanyl-N-methoxybutan-2-imine has a molecular weight of 217.38 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hexylsulfanyl-N-methoxybutan-2-imine is sourced from PubChem (CID 5466314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).