(2E,6E,10E)-12-imino-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol

C15H25NS — CID 171109151

IUPAC(2E,6E,10E)-12-imino-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol
SMILES[H]/N=C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CS
InChIInChI=1S/C15H25NS/c1-13(7-5-9-15(3)12-16)6-4-8-14(2)10-11-17/h6,9-10,12,16-17H,4-5,7-8,11H2,1-3H3/b13-6+,14-10+,15-9+,16-12+
InChIKeyYAWRDQQTPXCTAY-XDBHZUOHSA-N
MW251.44 g/mol
LogP4.97
Rot. Bonds8

About (2E,6E,10E)-12-imino-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol

(2E,6E,10E)-12-imino-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol (PubChem CID 171109151) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is (2E,6E,10E)-12-imino-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol.

Molecular Properties

Compound Name(2E,6E,10E)-12-imino-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol
PubChem CID171109151
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC Name(2E,6E,10E)-12-imino-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol
SMILES[H]/N=C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CS
InChIInChI=1S/C15H25NS/c1-13(7-5-9-15(3)12-16)6-4-8-14(2)10-11-17/h6,9-10,12,16-17H,4-5,7-8,11H2,1-3H3/b13-6+,14-10+,15-9+,16-12+
InChIKeyYAWRDQQTPXCTAY-XDBHZUOHSA-N
XLogP4.97
TPSA23.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2E,6E,10E)-12-imino-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol with MolForge

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Launch Full Analysis

Related Compounds

(E)-5-methylidene-2-methylsulfanylhept-2-en-1-imine
CID 123488150
(Z)-2-ethylhept-2-en-1-imine
CID 146336575
(2Z,5Z)-5-ethyl-2-methylhepta-2,5-dien-1-imine
CID 155445026
(Z)-6-methyl-4-(methyliminomethyl)hept-3-ene-2-thiol
CID 166684622
(E)-5-imino-3-methanimidoylpent-3-ene-2-thiol
CID 174363092
2-Propylhex-2-en-1-imine
CID 10948349

Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E)-12-imino-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol?
The IUPAC name of (2E,6E,10E)-12-imino-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol (CID 171109151) is (2E,6E,10E)-12-imino-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol.
What is the SMILES notation for (2E,6E,10E)-12-imino-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol?
The canonical SMILES for (2E,6E,10E)-12-imino-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol is [H]/N=C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CS.
What is the InChIKey of (2E,6E,10E)-12-imino-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol?
The InChIKey is YAWRDQQTPXCTAY-XDBHZUOHSA-N. The full InChI is InChI=1S/C15H25NS/c1-13(7-5-9-15(3)12-16)6-4-8-14(2)10-11-17/h6,9-10,12,16-17H,4-5,7-8,11H2,1-3H3/b13-6+,14-10+,15-9+,16-12+.
What are the key properties of (2E,6E,10E)-12-imino-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol?
(2E,6E,10E)-12-imino-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol has a molecular weight of 251.44 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E)-12-imino-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol is sourced from PubChem (CID 171109151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).