1-butylsulfanylhept-2-ynylbenzene

C17H24S — CID 101226273

IUPAC1-butylsulfanylhept-2-ynylbenzene
SMILESCCCCC#CC(SCCCC)c1ccccc1
InChIInChI=1S/C17H24S/c1-3-5-7-11-14-17(18-15-6-4-2)16-12-9-8-10-13-16/h8-10,12-13,17H,3-7,15H2,1-2H3
InChIKeyYAIMJCATXIUUEZ-UHFFFAOYSA-N
MW260.45 g/mol
LogP5.45
Rot. Bonds7

About 1-butylsulfanylhept-2-ynylbenzene

1-butylsulfanylhept-2-ynylbenzene (PubChem CID 101226273) has the molecular formula C17H24S and a molecular weight of 260.45 g/mol. Its IUPAC name is 1-butylsulfanylhept-2-ynylbenzene.

Molecular Properties

Compound Name1-butylsulfanylhept-2-ynylbenzene
PubChem CID101226273
Molecular FormulaC17H24S
Molecular Weight260.45 g/mol
Exact Mass260.16
IUPAC Name1-butylsulfanylhept-2-ynylbenzene
SMILESCCCCC#CC(SCCCC)c1ccccc1
InChIInChI=1S/C17H24S/c1-3-5-7-11-14-17(18-15-6-4-2)16-12-9-8-10-13-16/h8-10,12-13,17H,3-7,15H2,1-2H3
InChIKeyYAIMJCATXIUUEZ-UHFFFAOYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.45
LogP ≤ 55.45
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

4-phenyldec-1-en-5-yn-3-ylbenzene
CID 101447854
(1S,2S)-N,N-dimethyl-1-phenyl-1-phenylsulfanyloct-3-yn-2-amine
CID 134959711
[2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate
CID 68810923
methyl [(1S)-1-phenylhept-2-ynyl] carbonate
CID 102499656
N-(1-phenylhept-2-ynyl)benzenesulfonamide
CID 11522715
(4R,5S)-5-(phenylsulfanylmethyl)undec-6-yn-4-ol
CID 15440583
2-(iodomethyl)oct-3-ynylbenzene
CID 10381704
1-bromohex-2-ynylbenzene
CID 164887667
(Z)-1-phenyltridec-4-en-2,6-diyn-1-ol
CID 51031562
(1R)-1-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]hept-2-yn-1-ol
CID 100979767
2-(1-hydroxyhept-2-ynyl)phenol
CID 23727446
methyl 1-phenyloct-2-ynyl carbonate
CID 11054408

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanylhept-2-ynylbenzene?
The IUPAC name of 1-butylsulfanylhept-2-ynylbenzene (CID 101226273) is 1-butylsulfanylhept-2-ynylbenzene.
What is the SMILES notation for 1-butylsulfanylhept-2-ynylbenzene?
The canonical SMILES for 1-butylsulfanylhept-2-ynylbenzene is CCCCC#CC(SCCCC)c1ccccc1.
What is the InChIKey of 1-butylsulfanylhept-2-ynylbenzene?
The InChIKey is YAIMJCATXIUUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24S/c1-3-5-7-11-14-17(18-15-6-4-2)16-12-9-8-10-13-16/h8-10,12-13,17H,3-7,15H2,1-2H3.
What are the key properties of 1-butylsulfanylhept-2-ynylbenzene?
1-butylsulfanylhept-2-ynylbenzene has a molecular weight of 260.45 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanylhept-2-ynylbenzene is sourced from PubChem (CID 101226273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).