3-pentylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one

C18H32OS — CID 123803776

IUPAC3-pentylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one
SMILESCCCCCSC(C)CC(=O)C1=C(C)CCCC1(C)C
InChIInChI=1S/C18H32OS/c1-6-7-8-12-20-15(3)13-16(19)17-14(2)10-9-11-18(17,4)5/h15H,6-13H2,1-5H3
InChIKeyJDRZHUGGGQMZDN-UHFFFAOYSA-N
MW296.52 g/mol
LogP5.78
Rot. Bonds8

About 3-pentylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one

3-pentylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one (PubChem CID 123803776) has the molecular formula C18H32OS and a molecular weight of 296.52 g/mol. Its IUPAC name is 3-pentylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one.

Molecular Properties

Compound Name3-pentylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one
PubChem CID123803776
Molecular FormulaC18H32OS
Molecular Weight296.52 g/mol
Exact Mass296.22
IUPAC Name3-pentylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one
SMILESCCCCCSC(C)CC(=O)C1=C(C)CCCC1(C)C
InChIInChI=1S/C18H32OS/c1-6-7-8-12-20-15(3)13-16(19)17-14(2)10-9-11-18(17,4)5/h15H,6-13H2,1-5H3
InChIKeyJDRZHUGGGQMZDN-UHFFFAOYSA-N
XLogP5.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.52
LogP ≤ 55.78
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

ethyl 3-octylsulfanylbutanoate
CID 101473802
(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-one
CID 23338010
3-dodecylsulfanyl-1-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-1-one
CID 175316734
methyl 3-nonylsulfanylbutanoate
CID 66115524
2-(2,4,5-trimethoxy-3-propan-2-ylphenyl)-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone
CID 14635025
(4-ethylphenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone
CID 54759356
3-butylsulfanyl-1-(6-ethyl-2,6-dimethylcyclohex-2-en-1-yl)butan-1-one
CID 143043255
(2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone
CID 54759919
[3-(3-hexadecylsulfanylbutanoyloxy)-2,2-bis(3-hexadecylsulfanylbutanoyloxymethyl)propyl] 3-hexadecylsulfanylbutanoate
CID 19990209
ethyl 2-[[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]sulfanylpropanoate
CID 175536114
2-dotriacontylsulfanylpropanoic acid
CID 175148208
2-butylidene-10-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)dec-4-en-1-one
CID 91276610

Frequently Asked Questions

What is the IUPAC name of 3-pentylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one?
The IUPAC name of 3-pentylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one (CID 123803776) is 3-pentylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one.
What is the SMILES notation for 3-pentylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one?
The canonical SMILES for 3-pentylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one is CCCCCSC(C)CC(=O)C1=C(C)CCCC1(C)C.
What is the InChIKey of 3-pentylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one?
The InChIKey is JDRZHUGGGQMZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32OS/c1-6-7-8-12-20-15(3)13-16(19)17-14(2)10-9-11-18(17,4)5/h15H,6-13H2,1-5H3.
What are the key properties of 3-pentylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one?
3-pentylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one has a molecular weight of 296.52 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one is sourced from PubChem (CID 123803776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).