(E)-10-butylsulfanyl-7-methyldec-6-en-2-yne

C15H26S — CID 90446375

IUPAC(E)-10-butylsulfanyl-7-methyldec-6-en-2-yne
SMILESCC#CCC/C=C(\C)CCCSCCCC
InChIInChI=1S/C15H26S/c1-4-6-8-9-11-15(3)12-10-14-16-13-7-5-2/h11H,5,7-10,12-14H2,1-3H3/b15-11+
InChIKeyWIWVLHBVSJHSBO-RVDMUPIBSA-N
MW238.44 g/mol
LogP5.05
Rot. Bonds9

About (E)-10-butylsulfanyl-7-methyldec-6-en-2-yne

(E)-10-butylsulfanyl-7-methyldec-6-en-2-yne (PubChem CID 90446375) has the molecular formula C15H26S and a molecular weight of 238.44 g/mol. Its IUPAC name is (E)-10-butylsulfanyl-7-methyldec-6-en-2-yne.

Molecular Properties

Compound Name(E)-10-butylsulfanyl-7-methyldec-6-en-2-yne
PubChem CID90446375
Molecular FormulaC15H26S
Molecular Weight238.44 g/mol
Exact Mass238.18
IUPAC Name(E)-10-butylsulfanyl-7-methyldec-6-en-2-yne
SMILESCC#CCC/C=C(\C)CCCSCCCC
InChIInChI=1S/C15H26S/c1-4-6-8-9-11-15(3)12-10-14-16-13-7-5-2/h11H,5,7-10,12-14H2,1-3H3/b15-11+
InChIKeyWIWVLHBVSJHSBO-RVDMUPIBSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.44
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-10-butylsulfanyl-7-methyldec-6-en-2-yne?
The IUPAC name of (E)-10-butylsulfanyl-7-methyldec-6-en-2-yne (CID 90446375) is (E)-10-butylsulfanyl-7-methyldec-6-en-2-yne.
What is the SMILES notation for (E)-10-butylsulfanyl-7-methyldec-6-en-2-yne?
The canonical SMILES for (E)-10-butylsulfanyl-7-methyldec-6-en-2-yne is CC#CCC/C=C(\C)CCCSCCCC.
What is the InChIKey of (E)-10-butylsulfanyl-7-methyldec-6-en-2-yne?
The InChIKey is WIWVLHBVSJHSBO-RVDMUPIBSA-N. The full InChI is InChI=1S/C15H26S/c1-4-6-8-9-11-15(3)12-10-14-16-13-7-5-2/h11H,5,7-10,12-14H2,1-3H3/b15-11+.
What are the key properties of (E)-10-butylsulfanyl-7-methyldec-6-en-2-yne?
(E)-10-butylsulfanyl-7-methyldec-6-en-2-yne has a molecular weight of 238.44 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-10-butylsulfanyl-7-methyldec-6-en-2-yne is sourced from PubChem (CID 90446375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).