6-cyclohexyl-5-methoxy-6-phenylsulfanylhexan-3-one

C19H28O2S — CID 134874912

IUPAC6-cyclohexyl-5-methoxy-6-phenylsulfanylhexan-3-one
SMILESCCC(=O)CC(OC)C(Sc1ccccc1)C1CCCCC1
InChIInChI=1S/C19H28O2S/c1-3-16(20)14-18(21-2)19(15-10-6-4-7-11-15)22-17-12-8-5-9-13-17/h5,8-9,12-13,15,18-19H,3-4,6-7,10-11,14H2,1-2H3
InChIKeyITLSBHCCLNEHEJ-UHFFFAOYSA-N
MW320.50 g/mol
LogP5.11
Rot. Bonds8

About 6-cyclohexyl-5-methoxy-6-phenylsulfanylhexan-3-one

6-cyclohexyl-5-methoxy-6-phenylsulfanylhexan-3-one (PubChem CID 134874912) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is 6-cyclohexyl-5-methoxy-6-phenylsulfanylhexan-3-one.

Molecular Properties

Compound Name6-cyclohexyl-5-methoxy-6-phenylsulfanylhexan-3-one
PubChem CID134874912
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name6-cyclohexyl-5-methoxy-6-phenylsulfanylhexan-3-one
SMILESCCC(=O)CC(OC)C(Sc1ccccc1)C1CCCCC1
InChIInChI=1S/C19H28O2S/c1-3-16(20)14-18(21-2)19(15-10-6-4-7-11-15)22-17-12-8-5-9-13-17/h5,8-9,12-13,15,18-19H,3-4,6-7,10-11,14H2,1-2H3
InChIKeyITLSBHCCLNEHEJ-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tetramic acid, 76
CID 91899484
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
6-(Methoxymethyl)-4-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008247
4-Methyl-5-phenylsulfanyl-6-(propoxymethyl)cyclohex-4-ene-1,3-dione
CID 3008248
6-(Butoxymethyl)-4-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008249
4-Ethyl-6-(isopropoxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008263
6-(Cyclohexoxymethyl)-4-ethyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008264
6-(Cyclohexylmethoxymethyl)-4-ethyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008265
4-Ethyl-6-(phenethyloxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008266
6-(Ethoxymethyl)-4-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008284
6-(Ethoxymethyl)-4-ethyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008286
6-(Ethoxymethyl)-4-isopropyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008289

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-5-methoxy-6-phenylsulfanylhexan-3-one?
The IUPAC name of 6-cyclohexyl-5-methoxy-6-phenylsulfanylhexan-3-one (CID 134874912) is 6-cyclohexyl-5-methoxy-6-phenylsulfanylhexan-3-one.
What is the SMILES notation for 6-cyclohexyl-5-methoxy-6-phenylsulfanylhexan-3-one?
The canonical SMILES for 6-cyclohexyl-5-methoxy-6-phenylsulfanylhexan-3-one is CCC(=O)CC(OC)C(Sc1ccccc1)C1CCCCC1.
What is the InChIKey of 6-cyclohexyl-5-methoxy-6-phenylsulfanylhexan-3-one?
The InChIKey is ITLSBHCCLNEHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2S/c1-3-16(20)14-18(21-2)19(15-10-6-4-7-11-15)22-17-12-8-5-9-13-17/h5,8-9,12-13,15,18-19H,3-4,6-7,10-11,14H2,1-2H3.
What are the key properties of 6-cyclohexyl-5-methoxy-6-phenylsulfanylhexan-3-one?
6-cyclohexyl-5-methoxy-6-phenylsulfanylhexan-3-one has a molecular weight of 320.50 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-5-methoxy-6-phenylsulfanylhexan-3-one is sourced from PubChem (CID 134874912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).