ethane;1-(4-heptylphenyl)ethanimine;1-(4-methylphenyl)sulfanylethanethiol

C28H47NS2 — CID 144542006

IUPACethane;1-(4-heptylphenyl)ethanimine;1-(4-methylphenyl)sulfanylethanethiol
SMILESCC.CC.Cc1ccc(SC(C)S)cc1.[H]/N=C(\C)c1ccc(CCCCCCC)cc1
InChIInChI=1S/C15H23N.C9H12S2.2C2H6/c1-3-4-5-6-7-8-14-9-11-15(12-10-14)13(2)16;1-7-3-5-9(6-4-7)11-8(2)10;2*1-2/h9-12,16H,3-8H2,1-2H3;3-6,8,10H,1-2H3;2*1-2H3/b16-13+;;;
InChIKeyPWVVESIMTWLFID-JMYQSOIMSA-N
MW461.83 g/mol
LogP10.00
Rot. Bonds9

About ethane;1-(4-heptylphenyl)ethanimine;1-(4-methylphenyl)sulfanylethanethiol

ethane;1-(4-heptylphenyl)ethanimine;1-(4-methylphenyl)sulfanylethanethiol (PubChem CID 144542006) has the molecular formula C28H47NS2 and a molecular weight of 461.83 g/mol. Its IUPAC name is ethane;1-(4-heptylphenyl)ethanimine;1-(4-methylphenyl)sulfanylethanethiol.

Molecular Properties

Compound Nameethane;1-(4-heptylphenyl)ethanimine;1-(4-methylphenyl)sulfanylethanethiol
PubChem CID144542006
Molecular FormulaC28H47NS2
Molecular Weight461.83 g/mol
Exact Mass461.31
IUPAC Nameethane;1-(4-heptylphenyl)ethanimine;1-(4-methylphenyl)sulfanylethanethiol
SMILESCC.CC.Cc1ccc(SC(C)S)cc1.[H]/N=C(\C)c1ccc(CCCCCCC)cc1
InChIInChI=1S/C15H23N.C9H12S2.2C2H6/c1-3-4-5-6-7-8-14-9-11-15(12-10-14)13(2)16;1-7-3-5-9(6-4-7)11-8(2)10;2*1-2/h9-12,16H,3-8H2,1-2H3;3-6,8,10H,1-2H3;2*1-2H3/b16-13+;;;
InChIKeyPWVVESIMTWLFID-JMYQSOIMSA-N
XLogP10.00
TPSA23.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.83
LogP ≤ 510.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-4-(4-methylphenyl)sulfanylbenzene
CID 143882001
1-methyl-4-octylbenzene
CID 11052746
4-decylbenzenecarboximidamide;hydrochloride
CID 18941670
2-(4-methylphenyl)-1-(4-octylphenyl)ethanone
CID 101090157
1-methyl-4-octan-2-ylsulfanylbenzene
CID 14067707
bis(4-methylphenyl)-(4-octylphenyl)sulfanium
CID 58445641
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
1,2-bis(4-octylphenyl)ethane-1,2-dithiol
CID 101102627
1-hexyl-4-methylbenzene;toluene
CID 173071388
fluoro N-(4-hexylbenzenecarboximidoyl)ethanimidothioate
CID 156543742
5-[4-(4-pentylphenyl)phenyl]pentan-2-imine
CID 170077032
S-(4-heptylphenyl) 4-heptylbenzenecarbothioate
CID 86014227

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-heptylphenyl)ethanimine;1-(4-methylphenyl)sulfanylethanethiol?
The IUPAC name of ethane;1-(4-heptylphenyl)ethanimine;1-(4-methylphenyl)sulfanylethanethiol (CID 144542006) is ethane;1-(4-heptylphenyl)ethanimine;1-(4-methylphenyl)sulfanylethanethiol.
What is the SMILES notation for ethane;1-(4-heptylphenyl)ethanimine;1-(4-methylphenyl)sulfanylethanethiol?
The canonical SMILES for ethane;1-(4-heptylphenyl)ethanimine;1-(4-methylphenyl)sulfanylethanethiol is CC.CC.Cc1ccc(SC(C)S)cc1.[H]/N=C(\C)c1ccc(CCCCCCC)cc1.
What is the InChIKey of ethane;1-(4-heptylphenyl)ethanimine;1-(4-methylphenyl)sulfanylethanethiol?
The InChIKey is PWVVESIMTWLFID-JMYQSOIMSA-N. The full InChI is InChI=1S/C15H23N.C9H12S2.2C2H6/c1-3-4-5-6-7-8-14-9-11-15(12-10-14)13(2)16;1-7-3-5-9(6-4-7)11-8(2)10;2*1-2/h9-12,16H,3-8H2,1-2H3;3-6,8,10H,1-2H3;2*1-2H3/b16-13+;;;.
What are the key properties of ethane;1-(4-heptylphenyl)ethanimine;1-(4-methylphenyl)sulfanylethanethiol?
ethane;1-(4-heptylphenyl)ethanimine;1-(4-methylphenyl)sulfanylethanethiol has a molecular weight of 461.83 g/mol, XLogP of 10.00, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-heptylphenyl)ethanimine;1-(4-methylphenyl)sulfanylethanethiol is sourced from PubChem (CID 144542006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).