1-butyl-3-propoxybenzene;1,3-dipropoxybenzene;1-ethyl-2-(2-ethylphenyl)sulfanylbenzene

C41H56O3S — CID 161063156

IUPAC1-butyl-3-propoxybenzene;1,3-dipropoxybenzene;1-ethyl-2-(2-ethylphenyl)sulfanylbenzene
SMILESCCCCc1cccc(OCCC)c1.CCCOc1cccc(OCCC)c1.CCc1ccccc1Sc1ccccc1CC
InChIInChI=1S/C16H18S.C13H20O.C12H18O2/c1-3-13-9-5-7-11-15(13)17-16-12-8-6-10-14(16)4-2;1-3-5-7-12-8-6-9-13(11-12)14-10-4-2;1-3-8-13-11-6-5-7-12(10-11)14-9-4-2/h5-12H,3-4H2,1-2H3;6,8-9,11H,3-5,7,10H2,1-2H3;5-7,10H,3-4,8-9H2,1-2H3
InChIKeyUDQWFZPMQMWAFC-UHFFFAOYSA-N
MW628.96 g/mol
LogP12.04
Rot. Bonds16

About 1-butyl-3-propoxybenzene;1,3-dipropoxybenzene;1-ethyl-2-(2-ethylphenyl)sulfanylbenzene

1-butyl-3-propoxybenzene;1,3-dipropoxybenzene;1-ethyl-2-(2-ethylphenyl)sulfanylbenzene (PubChem CID 161063156) has the molecular formula C41H56O3S and a molecular weight of 628.96 g/mol. Its IUPAC name is 1-butyl-3-propoxybenzene;1,3-dipropoxybenzene;1-ethyl-2-(2-ethylphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-butyl-3-propoxybenzene;1,3-dipropoxybenzene;1-ethyl-2-(2-ethylphenyl)sulfanylbenzene
PubChem CID161063156
Molecular FormulaC41H56O3S
Molecular Weight628.96 g/mol
Exact Mass628.40
IUPAC Name1-butyl-3-propoxybenzene;1,3-dipropoxybenzene;1-ethyl-2-(2-ethylphenyl)sulfanylbenzene
SMILESCCCCc1cccc(OCCC)c1.CCCOc1cccc(OCCC)c1.CCc1ccccc1Sc1ccccc1CC
InChIInChI=1S/C16H18S.C13H20O.C12H18O2/c1-3-13-9-5-7-11-15(13)17-16-12-8-6-10-14(16)4-2;1-3-5-7-12-8-6-9-13(11-12)14-10-4-2;1-3-8-13-11-6-5-7-12(10-11)14-9-4-2/h5-12H,3-4H2,1-2H3;6,8-9,11H,3-5,7,10H2,1-2H3;5-7,10H,3-4,8-9H2,1-2H3
InChIKeyUDQWFZPMQMWAFC-UHFFFAOYSA-N
XLogP12.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.96
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(1-butyl-3-ethylbenzene);1-butyl-3-propoxybenzene;bis(1-butyl-3-propylbenzene);1,3-dibutylbenzene;1,3-dipropylbenzene;bis(1-ethyl-3-propoxybenzene);bis(1-propoxy-3-propylbenzene)
CID 161427356
1-butyl-3-(3-propoxypropoxy)benzene
CID 54569777
1-butyl-3-(4-phenylmethoxybutoxy)benzene
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7-(3-propoxyphenyl)heptan-3-one
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CID 155707588
ethane;6-(3-propoxyphenyl)hexan-2-one
CID 157048681
1-ethyl-2-(2-ethylphenyl)sulfanylbenzene
CID 19792412
1-butyl-3-(2-propylpentoxy)benzene
CID 69097315
4-(3-pentadecylphenoxy)butanamide
CID 22354511
1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene
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1-(3-butoxyphenyl)butan-2-one
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2-(3-octoxyphenyl)ethanol
CID 141227544

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-propoxybenzene;1,3-dipropoxybenzene;1-ethyl-2-(2-ethylphenyl)sulfanylbenzene?
The IUPAC name of 1-butyl-3-propoxybenzene;1,3-dipropoxybenzene;1-ethyl-2-(2-ethylphenyl)sulfanylbenzene (CID 161063156) is 1-butyl-3-propoxybenzene;1,3-dipropoxybenzene;1-ethyl-2-(2-ethylphenyl)sulfanylbenzene.
What is the SMILES notation for 1-butyl-3-propoxybenzene;1,3-dipropoxybenzene;1-ethyl-2-(2-ethylphenyl)sulfanylbenzene?
The canonical SMILES for 1-butyl-3-propoxybenzene;1,3-dipropoxybenzene;1-ethyl-2-(2-ethylphenyl)sulfanylbenzene is CCCCc1cccc(OCCC)c1.CCCOc1cccc(OCCC)c1.CCc1ccccc1Sc1ccccc1CC.
What is the InChIKey of 1-butyl-3-propoxybenzene;1,3-dipropoxybenzene;1-ethyl-2-(2-ethylphenyl)sulfanylbenzene?
The InChIKey is UDQWFZPMQMWAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18S.C13H20O.C12H18O2/c1-3-13-9-5-7-11-15(13)17-16-12-8-6-10-14(16)4-2;1-3-5-7-12-8-6-9-13(11-12)14-10-4-2;1-3-8-13-11-6-5-7-12(10-11)14-9-4-2/h5-12H,3-4H2,1-2H3;6,8-9,11H,3-5,7,10H2,1-2H3;5-7,10H,3-4,8-9H2,1-2H3.
What are the key properties of 1-butyl-3-propoxybenzene;1,3-dipropoxybenzene;1-ethyl-2-(2-ethylphenyl)sulfanylbenzene?
1-butyl-3-propoxybenzene;1,3-dipropoxybenzene;1-ethyl-2-(2-ethylphenyl)sulfanylbenzene has a molecular weight of 628.96 g/mol, XLogP of 12.04, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-propoxybenzene;1,3-dipropoxybenzene;1-ethyl-2-(2-ethylphenyl)sulfanylbenzene is sourced from PubChem (CID 161063156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).