4-[methyl-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-2-yl]amino]butane-1-thiol

C15H25NS — CID 146536131

IUPAC4-[methyl-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-2-yl]amino]butane-1-thiol
SMILESC=C(C)C/C=C\C=C\C(=C)N(C)CCCCS
InChIInChI=1S/C15H25NS/c1-14(2)10-6-5-7-11-15(3)16(4)12-8-9-13-17/h5-7,11,17H,1,3,8-10,12-13H2,2,4H3/b6-5-,11-7+
InChIKeySPLCINTVDLBKEI-GNLLZQBYSA-N
MW251.44 g/mol
LogP4.22
Rot. Bonds9

About 4-[methyl-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-2-yl]amino]butane-1-thiol

4-[methyl-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-2-yl]amino]butane-1-thiol (PubChem CID 146536131) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is 4-[methyl-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-2-yl]amino]butane-1-thiol.

Molecular Properties

Compound Name4-[methyl-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-2-yl]amino]butane-1-thiol
PubChem CID146536131
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC Name4-[methyl-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-2-yl]amino]butane-1-thiol
SMILESC=C(C)C/C=C\C=C\C(=C)N(C)CCCCS
InChIInChI=1S/C15H25NS/c1-14(2)10-6-5-7-11-15(3)16(4)12-8-9-13-17/h5-7,11,17H,1,3,8-10,12-13H2,2,4H3/b6-5-,11-7+
InChIKeySPLCINTVDLBKEI-GNLLZQBYSA-N
XLogP4.22
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 54.22
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-2-yl]amino]butane-1-thiol?
The IUPAC name of 4-[methyl-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-2-yl]amino]butane-1-thiol (CID 146536131) is 4-[methyl-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-2-yl]amino]butane-1-thiol.
What is the SMILES notation for 4-[methyl-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-2-yl]amino]butane-1-thiol?
The canonical SMILES for 4-[methyl-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-2-yl]amino]butane-1-thiol is C=C(C)C/C=C\C=C\C(=C)N(C)CCCCS.
What is the InChIKey of 4-[methyl-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-2-yl]amino]butane-1-thiol?
The InChIKey is SPLCINTVDLBKEI-GNLLZQBYSA-N. The full InChI is InChI=1S/C15H25NS/c1-14(2)10-6-5-7-11-15(3)16(4)12-8-9-13-17/h5-7,11,17H,1,3,8-10,12-13H2,2,4H3/b6-5-,11-7+.
What are the key properties of 4-[methyl-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-2-yl]amino]butane-1-thiol?
4-[methyl-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-2-yl]amino]butane-1-thiol has a molecular weight of 251.44 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-2-yl]amino]butane-1-thiol is sourced from PubChem (CID 146536131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).