(Z)-5-butylsulfanyldodec-5-en-7-yne

C16H28S — CID 102456333

IUPAC(Z)-5-butylsulfanyldodec-5-en-7-yne
SMILESCCCCC#C/C=C(/CCCC)SCCCC
InChIInChI=1S/C16H28S/c1-4-7-10-11-12-14-16(13-8-5-2)17-15-9-6-3/h14H,4-10,13,15H2,1-3H3/b16-14-
InChIKeyRHUPHJXJGZZLKY-PEZBUJJGSA-N
MW252.47 g/mol
LogP5.79
Rot. Bonds9

About (Z)-5-butylsulfanyldodec-5-en-7-yne

(Z)-5-butylsulfanyldodec-5-en-7-yne (PubChem CID 102456333) has the molecular formula C16H28S and a molecular weight of 252.47 g/mol. Its IUPAC name is (Z)-5-butylsulfanyldodec-5-en-7-yne.

Molecular Properties

Compound Name(Z)-5-butylsulfanyldodec-5-en-7-yne
PubChem CID102456333
Molecular FormulaC16H28S
Molecular Weight252.47 g/mol
Exact Mass252.19
IUPAC Name(Z)-5-butylsulfanyldodec-5-en-7-yne
SMILESCCCCC#C/C=C(/CCCC)SCCCC
InChIInChI=1S/C16H28S/c1-4-7-10-11-12-14-16(13-8-5-2)17-15-9-6-3/h14H,4-10,13,15H2,1-3H3/b16-14-
InChIKeyRHUPHJXJGZZLKY-PEZBUJJGSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.47
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-butylsulfanylhexadec-7-en-9-yne
CID 102456334
(Z)-3-methyldec-3-en-5-yne
CID 134977329
(Z)-2-propylsulfanylhex-2-en-4-yne-1,6-diol
CID 12601009
(E)-14-fluoro-6-methylhexadec-6-en-8-yne
CID 178162842
(Z)-12-fluoro-2,2-dimethylnonadec-12-en-14-yn-3-one
CID 101230328
(Z)-1-butylselanyl-2-butylsulfanyldodec-1-ene
CID 11315334
2,3-bis(butylsulfanyl)buta-1,3-diene
CID 87361196
(E)-non-2-en-4-yne
CID 5367387
dodec-5-en-7-yn-4-ol
CID 71331023
1-prop-1-en-2-ylsulfanylbutane
CID 88558402
8-butyl-7-hex-1-ynylpentadec-7-en-5,9-diyne
CID 135010412
methyl (Z)-octadec-11-en-9,13-diynoate
CID 14921637

Frequently Asked Questions

What is the IUPAC name of (Z)-5-butylsulfanyldodec-5-en-7-yne?
The IUPAC name of (Z)-5-butylsulfanyldodec-5-en-7-yne (CID 102456333) is (Z)-5-butylsulfanyldodec-5-en-7-yne.
What is the SMILES notation for (Z)-5-butylsulfanyldodec-5-en-7-yne?
The canonical SMILES for (Z)-5-butylsulfanyldodec-5-en-7-yne is CCCCC#C/C=C(/CCCC)SCCCC.
What is the InChIKey of (Z)-5-butylsulfanyldodec-5-en-7-yne?
The InChIKey is RHUPHJXJGZZLKY-PEZBUJJGSA-N. The full InChI is InChI=1S/C16H28S/c1-4-7-10-11-12-14-16(13-8-5-2)17-15-9-6-3/h14H,4-10,13,15H2,1-3H3/b16-14-.
What are the key properties of (Z)-5-butylsulfanyldodec-5-en-7-yne?
(Z)-5-butylsulfanyldodec-5-en-7-yne has a molecular weight of 252.47 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-butylsulfanyldodec-5-en-7-yne is sourced from PubChem (CID 102456333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).