1-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanethiol

C19H21F3OS — CID 150872718

IUPAC1-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanethiol
SMILESCC(S)c1ccc2cc(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C19H21F3OS/c1-12(24)13-2-3-15-11-18(7-4-14(15)10-13)23-17-8-5-16(6-9-17)19(20,21)22/h2-4,7,10-12,16-17,24H,5-6,8-9H2,1H3
InChIKeyKUJKFBHPCDCVSR-UHFFFAOYSA-N
MW354.44 g/mol
LogP6.33
Rot. Bonds3

About 1-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanethiol

1-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanethiol (PubChem CID 150872718) has the molecular formula C19H21F3OS and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanethiol.

Molecular Properties

Compound Name1-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanethiol
PubChem CID150872718
Molecular FormulaC19H21F3OS
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC Name1-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanethiol
SMILESCC(S)c1ccc2cc(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C19H21F3OS/c1-12(24)13-2-3-15-11-18(7-4-14(15)10-13)23-17-8-5-16(6-9-17)19(20,21)22/h2-4,7,10-12,16-17,24H,5-6,8-9H2,1H3
InChIKeyKUJKFBHPCDCVSR-UHFFFAOYSA-N
XLogP6.33
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.44
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanone
CID 90026270
2-(4-tert-butylcyclohexyl)oxy-6-(2,3-dimethylbutan-2-yl)naphthalene
CID 123570731
2-(4-propan-2-ylcyclohexyl)oxynaphthalene
CID 141348691
1-[5-[4-(trifluoromethyl)cyclohexyl]oxyindol-1-yl]propan-1-one
CID 162560069
5-[4-(trifluoromethyl)cyclohexyl]oxy-2,3-dihydro-1H-indole
CID 66926636
1-naphthalen-2-ylethanethiol
CID 11672816
2-bromo-7-(4-methylcyclohexyl)oxynaphthalene;7-bromonaphthalen-2-ol;[4-(trifluoromethyl)cyclohexyl] methanesulfonate
CID 159347861
methyl 9-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 90051393
1-cyclopentyloxy-4-propan-2-ylbenzene
CID 10442918
4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]benzoic acid
CID 90177022
2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]propanoic acid
CID 51002209
1-(6-methylnaphthalen-2-yl)ethanethiol
CID 116866764

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanethiol?
The IUPAC name of 1-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanethiol (CID 150872718) is 1-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanethiol.
What is the SMILES notation for 1-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanethiol?
The canonical SMILES for 1-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanethiol is CC(S)c1ccc2cc(OC3CCC(C(F)(F)F)CC3)ccc2c1.
What is the InChIKey of 1-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanethiol?
The InChIKey is KUJKFBHPCDCVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3OS/c1-12(24)13-2-3-15-11-18(7-4-14(15)10-13)23-17-8-5-16(6-9-17)19(20,21)22/h2-4,7,10-12,16-17,24H,5-6,8-9H2,1H3.
What are the key properties of 1-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanethiol?
1-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanethiol has a molecular weight of 354.44 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanethiol is sourced from PubChem (CID 150872718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).