N-[(Z)-3-methylsulfanylhept-3-en-4-yl]prop-2-en-1-imine

C11H19NS — CID 167152559

IUPACN-[(Z)-3-methylsulfanylhept-3-en-4-yl]prop-2-en-1-imine
SMILESC=C/C=N/C(CCC)=C(/CC)SC
InChIInChI=1S/C11H19NS/c1-5-8-10(12-9-6-2)11(7-3)13-4/h6,9H,2,5,7-8H2,1,3-4H3/b11-10-,12-9+
InChIKeyGOTFDNRKDCIKEG-YPOAXGCUSA-N
MW197.35 g/mol
LogP4.03
Rot. Bonds6

About N-[(Z)-3-methylsulfanylhept-3-en-4-yl]prop-2-en-1-imine

N-[(Z)-3-methylsulfanylhept-3-en-4-yl]prop-2-en-1-imine (PubChem CID 167152559) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is N-[(Z)-3-methylsulfanylhept-3-en-4-yl]prop-2-en-1-imine.

Molecular Properties

Compound NameN-[(Z)-3-methylsulfanylhept-3-en-4-yl]prop-2-en-1-imine
PubChem CID167152559
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC NameN-[(Z)-3-methylsulfanylhept-3-en-4-yl]prop-2-en-1-imine
SMILESC=C/C=N/C(CCC)=C(/CC)SC
InChIInChI=1S/C11H19NS/c1-5-8-10(12-9-6-2)11(7-3)13-4/h6,9H,2,5,7-8H2,1,3-4H3/b11-10-,12-9+
InChIKeyGOTFDNRKDCIKEG-YPOAXGCUSA-N
XLogP4.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1Z)-1-(2,3-dihydrothiophen-2-yl)buta-1,3-dienyl]ethanimine
CID 89188341
N-[(E)-5-methylsulfanyloct-3-en-4-yl]ethanimine
CID 130281263
N-[1-(3,4-dihydro-2H-thiopyran-6-yl)ethenyl]prop-2-en-1-imine;ethane
CID 143157766
N-[(Z)-3-methylsulfanylhex-2-en-2-yl]ethanimine
CID 143129456

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-methylsulfanylhept-3-en-4-yl]prop-2-en-1-imine?
The IUPAC name of N-[(Z)-3-methylsulfanylhept-3-en-4-yl]prop-2-en-1-imine (CID 167152559) is N-[(Z)-3-methylsulfanylhept-3-en-4-yl]prop-2-en-1-imine.
What is the SMILES notation for N-[(Z)-3-methylsulfanylhept-3-en-4-yl]prop-2-en-1-imine?
The canonical SMILES for N-[(Z)-3-methylsulfanylhept-3-en-4-yl]prop-2-en-1-imine is C=C/C=N/C(CCC)=C(/CC)SC.
What is the InChIKey of N-[(Z)-3-methylsulfanylhept-3-en-4-yl]prop-2-en-1-imine?
The InChIKey is GOTFDNRKDCIKEG-YPOAXGCUSA-N. The full InChI is InChI=1S/C11H19NS/c1-5-8-10(12-9-6-2)11(7-3)13-4/h6,9H,2,5,7-8H2,1,3-4H3/b11-10-,12-9+.
What are the key properties of N-[(Z)-3-methylsulfanylhept-3-en-4-yl]prop-2-en-1-imine?
N-[(Z)-3-methylsulfanylhept-3-en-4-yl]prop-2-en-1-imine has a molecular weight of 197.35 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-methylsulfanylhept-3-en-4-yl]prop-2-en-1-imine is sourced from PubChem (CID 167152559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).