1-hexan-3-yl-4-(6-methylsulfanylhexyl)benzene

C19H32S — CID 166153149

IUPAC1-hexan-3-yl-4-(6-methylsulfanylhexyl)benzene
SMILESCCCC(CC)c1ccc(CCCCCCSC)cc1
InChIInChI=1S/C19H32S/c1-4-10-18(5-2)19-14-12-17(13-15-19)11-8-6-7-9-16-20-3/h12-15,18H,4-11,16H2,1-3H3
InChIKeyLKSNUHPOQCAMFN-UHFFFAOYSA-N
MW292.53 g/mol
LogP6.45
Rot. Bonds11

About 1-hexan-3-yl-4-(6-methylsulfanylhexyl)benzene

1-hexan-3-yl-4-(6-methylsulfanylhexyl)benzene (PubChem CID 166153149) has the molecular formula C19H32S and a molecular weight of 292.53 g/mol. Its IUPAC name is 1-hexan-3-yl-4-(6-methylsulfanylhexyl)benzene.

Molecular Properties

Compound Name1-hexan-3-yl-4-(6-methylsulfanylhexyl)benzene
PubChem CID166153149
Molecular FormulaC19H32S
Molecular Weight292.53 g/mol
Exact Mass292.22
IUPAC Name1-hexan-3-yl-4-(6-methylsulfanylhexyl)benzene
SMILESCCCC(CC)c1ccc(CCCCCCSC)cc1
InChIInChI=1S/C19H32S/c1-4-10-18(5-2)19-14-12-17(13-15-19)11-8-6-7-9-16-20-3/h12-15,18H,4-11,16H2,1-3H3
InChIKeyLKSNUHPOQCAMFN-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.53
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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4-hexan-3-ylbenzenethiol
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1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene
CID 21436596
3-[4-(4-carboxybutyl)phenyl]hexanoic acid
CID 139936644
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CID 22919336
4-(4-propylphenyl)heptan-1-amine
CID 83921500
N-[4-[4-(N-(4-hexan-3-ylphenyl)anilino)phenyl]phenyl]-N-phenyl-4-propylaniline
CID 71125825
1-ethyl-4-undecan-4-ylbenzene
CID 14568440
1-butyl-4-hex-5-en-3-ylbenzene
CID 83921804
1,2-bis(4-octylphenyl)ethane-1,2-dithiol
CID 101102627

Frequently Asked Questions

What is the IUPAC name of 1-hexan-3-yl-4-(6-methylsulfanylhexyl)benzene?
The IUPAC name of 1-hexan-3-yl-4-(6-methylsulfanylhexyl)benzene (CID 166153149) is 1-hexan-3-yl-4-(6-methylsulfanylhexyl)benzene.
What is the SMILES notation for 1-hexan-3-yl-4-(6-methylsulfanylhexyl)benzene?
The canonical SMILES for 1-hexan-3-yl-4-(6-methylsulfanylhexyl)benzene is CCCC(CC)c1ccc(CCCCCCSC)cc1.
What is the InChIKey of 1-hexan-3-yl-4-(6-methylsulfanylhexyl)benzene?
The InChIKey is LKSNUHPOQCAMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32S/c1-4-10-18(5-2)19-14-12-17(13-15-19)11-8-6-7-9-16-20-3/h12-15,18H,4-11,16H2,1-3H3.
What are the key properties of 1-hexan-3-yl-4-(6-methylsulfanylhexyl)benzene?
1-hexan-3-yl-4-(6-methylsulfanylhexyl)benzene has a molecular weight of 292.53 g/mol, XLogP of 6.45, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-3-yl-4-(6-methylsulfanylhexyl)benzene is sourced from PubChem (CID 166153149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).