N-ethyl-1-(3-methylphenyl)sulfanylhept-6-en-2-amine

C16H25NS — CID 66087975

IUPACN-ethyl-1-(3-methylphenyl)sulfanylhept-6-en-2-amine
SMILESC=CCCCC(CSc1cccc(C)c1)NCC
InChIInChI=1S/C16H25NS/c1-4-6-7-10-15(17-5-2)13-18-16-11-8-9-14(3)12-16/h4,8-9,11-12,15,17H,1,5-7,10,13H2,2-3H3
InChIKeyMJBIHBCIIOHLOS-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.42
Rot. Bonds9

About N-ethyl-1-(3-methylphenyl)sulfanylhept-6-en-2-amine

N-ethyl-1-(3-methylphenyl)sulfanylhept-6-en-2-amine (PubChem CID 66087975) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is N-ethyl-1-(3-methylphenyl)sulfanylhept-6-en-2-amine.

Molecular Properties

Compound NameN-ethyl-1-(3-methylphenyl)sulfanylhept-6-en-2-amine
PubChem CID66087975
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC NameN-ethyl-1-(3-methylphenyl)sulfanylhept-6-en-2-amine
SMILESC=CCCCC(CSc1cccc(C)c1)NCC
InChIInChI=1S/C16H25NS/c1-4-6-7-10-15(17-5-2)13-18-16-11-8-9-14(3)12-16/h4,8-9,11-12,15,17H,1,5-7,10,13H2,2-3H3
InChIKeyMJBIHBCIIOHLOS-UHFFFAOYSA-N
XLogP4.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-(3-methylphenyl)sulfanylnon-8-en-2-amine
CID 107009294
N-ethyl-1-(3-fluorophenyl)sulfanylhept-6-en-2-amine
CID 66070643
N-ethyl-6-methyl-1-(3-methylphenyl)sulfanylheptan-2-amine
CID 83160945
N-ethyl-1-(3-methylphenyl)sulfanylbutan-2-amine
CID 64626488
1-(3-bromophenyl)sulfanyl-N-propylhept-6-en-2-amine
CID 66159440
1-(3-methylphenyl)sulfanyl-N-propylhexan-2-amine
CID 66086046
1-cyclobutyl-N-ethyl-3-(3-methylphenyl)sulfanylpropan-2-amine
CID 66087783
N-ethyl-1-(3-methylphenyl)sulfanylpent-4-yn-2-amine
CID 66088364
N-ethyl-1-(4-methylphenyl)-3-(3-methylphenyl)sulfanylpropan-2-amine
CID 66087202
N-methyl-1-(3-methylphenyl)sulfanylpent-4-en-2-amine
CID 66088350
N-ethyl-1-(3-methylphenyl)sulfanylpropan-2-amine
CID 64628097
N-ethyl-1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-amine
CID 79575255

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(3-methylphenyl)sulfanylhept-6-en-2-amine?
The IUPAC name of N-ethyl-1-(3-methylphenyl)sulfanylhept-6-en-2-amine (CID 66087975) is N-ethyl-1-(3-methylphenyl)sulfanylhept-6-en-2-amine.
What is the SMILES notation for N-ethyl-1-(3-methylphenyl)sulfanylhept-6-en-2-amine?
The canonical SMILES for N-ethyl-1-(3-methylphenyl)sulfanylhept-6-en-2-amine is C=CCCCC(CSc1cccc(C)c1)NCC.
What is the InChIKey of N-ethyl-1-(3-methylphenyl)sulfanylhept-6-en-2-amine?
The InChIKey is MJBIHBCIIOHLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-4-6-7-10-15(17-5-2)13-18-16-11-8-9-14(3)12-16/h4,8-9,11-12,15,17H,1,5-7,10,13H2,2-3H3.
What are the key properties of N-ethyl-1-(3-methylphenyl)sulfanylhept-6-en-2-amine?
N-ethyl-1-(3-methylphenyl)sulfanylhept-6-en-2-amine has a molecular weight of 263.45 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(3-methylphenyl)sulfanylhept-6-en-2-amine is sourced from PubChem (CID 66087975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).