1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine

C17H29NS — CID 143703342

IUPAC1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine
SMILESC=CCCCCCSC1C=CC(CC(C)N)=C(C)C1
InChIInChI=1S/C17H29NS/c1-4-5-6-7-8-11-19-17-10-9-16(13-15(3)18)14(2)12-17/h4,9-10,15,17H,1,5-8,11-13,18H2,2-3H3
InChIKeyBJYPONMMKIDGKR-UHFFFAOYSA-N
MW279.49 g/mol
LogP4.85
Rot. Bonds9

About 1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine

1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine (PubChem CID 143703342) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is 1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine.

Molecular Properties

Compound Name1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine
PubChem CID143703342
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Name1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine
SMILESC=CCCCCCSC1C=CC(CC(C)N)=C(C)C1
InChIInChI=1S/C17H29NS/c1-4-5-6-7-8-11-19-17-10-9-16(13-15(3)18)14(2)12-17/h4,9-10,15,17H,1,5-8,11-13,18H2,2-3H3
InChIKeyBJYPONMMKIDGKR-UHFFFAOYSA-N
XLogP4.85
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 54.85
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'}

Analyze 1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

3-fluoro-6-methylidene-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine
CID 129229105
1-Fluoro-3-[4-(fluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-2-amine
CID 129313233
1-Fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine
CID 143418283
(2E,4E)-6-amino-2-ethenyl-4-ethyl-6-(2-fluorocyclohexa-1,3-dien-1-yl)-3-methylsulfanylhexa-2,4-diene-1-thiol
CID 144731340
2-(Cyclohexa-1,5-dien-1-ylmethylsulfanyl)-2-methylpropan-1-amine
CID 67490116
2-Methyl-4-(4-methyl-2,3-dihydrothiophen-2-yl)cyclohexa-2,4-dien-1-amine
CID 70974519
2-Methyl-5-(5-methyl-2,3-dihydrothiophen-2-yl)cyclohexa-2,4-dien-1-amine
CID 71166153
(Z,3S)-5-methyl-4-methylidene-1-methylsulfanylhept-5-en-3-amine
CID 89002712
7-Methyl-5,6-dihydro-1-benzothiophen-6-amine
CID 89073817
(E,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine
CID 89096198
4-Ethenyl-2-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-amine
CID 89153838
(E,3S)-4-methylidene-1-methylsulfanyloct-5-en-3-amine
CID 89292777

Frequently Asked Questions

What is the IUPAC name of 1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine?
The IUPAC name of 1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine (CID 143703342) is 1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine.
What is the SMILES notation for 1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine?
The canonical SMILES for 1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine is C=CCCCCCSC1C=CC(CC(C)N)=C(C)C1.
What is the InChIKey of 1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine?
The InChIKey is BJYPONMMKIDGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-4-5-6-7-8-11-19-17-10-9-16(13-15(3)18)14(2)12-17/h4,9-10,15,17H,1,5-8,11-13,18H2,2-3H3.
What are the key properties of 1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine?
1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine has a molecular weight of 279.49 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine is sourced from PubChem (CID 143703342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).