ethane;1-hexoxypropan-2-ylbenzene;1-methylsulfanyl-2-propylbenzene

C27H44OS — CID 143129254

IUPACethane;1-hexoxypropan-2-ylbenzene;1-methylsulfanyl-2-propylbenzene
SMILESCC.CCCCCCOCC(C)c1ccccc1.CCCc1ccccc1SC
InChIInChI=1S/C15H24O.C10H14S.C2H6/c1-3-4-5-9-12-16-13-14(2)15-10-7-6-8-11-15;1-3-6-9-7-4-5-8-10(9)11-2;1-2/h6-8,10-11,14H,3-5,9,12-13H2,1-2H3;4-5,7-8H,3,6H2,1-2H3;1-2H3
InChIKeyBZQLCONSRIYIBJ-UHFFFAOYSA-N
MW416.72 g/mol
LogP8.77
Rot. Bonds11

About ethane;1-hexoxypropan-2-ylbenzene;1-methylsulfanyl-2-propylbenzene

ethane;1-hexoxypropan-2-ylbenzene;1-methylsulfanyl-2-propylbenzene (PubChem CID 143129254) has the molecular formula C27H44OS and a molecular weight of 416.72 g/mol. Its IUPAC name is ethane;1-hexoxypropan-2-ylbenzene;1-methylsulfanyl-2-propylbenzene.

Molecular Properties

Compound Nameethane;1-hexoxypropan-2-ylbenzene;1-methylsulfanyl-2-propylbenzene
PubChem CID143129254
Molecular FormulaC27H44OS
Molecular Weight416.72 g/mol
Exact Mass416.31
IUPAC Nameethane;1-hexoxypropan-2-ylbenzene;1-methylsulfanyl-2-propylbenzene
SMILESCC.CCCCCCOCC(C)c1ccccc1.CCCc1ccccc1SC
InChIInChI=1S/C15H24O.C10H14S.C2H6/c1-3-4-5-9-12-16-13-14(2)15-10-7-6-8-11-15;1-3-6-9-7-4-5-8-10(9)11-2;1-2/h6-8,10-11,14H,3-5,9,12-13H2,1-2H3;4-5,7-8H,3,6H2,1-2H3;1-2H3
InChIKeyBZQLCONSRIYIBJ-UHFFFAOYSA-N
XLogP8.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.72
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-octoxypropan-2-ylbenzene
CID 77473849
4-(1-pentoxypropan-2-yl)phenol
CID 18950152
1-nonoxypropan-2-yloxybenzene
CID 154296421
N-ethyl-2-heptoxy-1-phenylethanamine
CID 63475443
2-pentoxy-1-phenylethanamine
CID 43275081
3-heptoxy-2-phenylpropane-1-sulfonamide
CID 65015525
1-[2-(2-hexoxyethoxy)ethoxy]-2-methylsulfanylbenzene
CID 58828233
3-hexoxy-2-phenylpropane-1-sulfonyl chloride
CID 65015462
2-[(2S)-2-phenylpropoxy]ethanol
CID 146643647
1-methoxypropan-2-ylbenzene;uranium
CID 145056385
2-(1-butoxypropan-2-yl)naphthalene
CID 91801948
fluorobenzene;1-hexoxyhexane
CID 174664464

Frequently Asked Questions

What is the IUPAC name of ethane;1-hexoxypropan-2-ylbenzene;1-methylsulfanyl-2-propylbenzene?
The IUPAC name of ethane;1-hexoxypropan-2-ylbenzene;1-methylsulfanyl-2-propylbenzene (CID 143129254) is ethane;1-hexoxypropan-2-ylbenzene;1-methylsulfanyl-2-propylbenzene.
What is the SMILES notation for ethane;1-hexoxypropan-2-ylbenzene;1-methylsulfanyl-2-propylbenzene?
The canonical SMILES for ethane;1-hexoxypropan-2-ylbenzene;1-methylsulfanyl-2-propylbenzene is CC.CCCCCCOCC(C)c1ccccc1.CCCc1ccccc1SC.
What is the InChIKey of ethane;1-hexoxypropan-2-ylbenzene;1-methylsulfanyl-2-propylbenzene?
The InChIKey is BZQLCONSRIYIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O.C10H14S.C2H6/c1-3-4-5-9-12-16-13-14(2)15-10-7-6-8-11-15;1-3-6-9-7-4-5-8-10(9)11-2;1-2/h6-8,10-11,14H,3-5,9,12-13H2,1-2H3;4-5,7-8H,3,6H2,1-2H3;1-2H3.
What are the key properties of ethane;1-hexoxypropan-2-ylbenzene;1-methylsulfanyl-2-propylbenzene?
ethane;1-hexoxypropan-2-ylbenzene;1-methylsulfanyl-2-propylbenzene has a molecular weight of 416.72 g/mol, XLogP of 8.77, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-hexoxypropan-2-ylbenzene;1-methylsulfanyl-2-propylbenzene is sourced from PubChem (CID 143129254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).