3-cyclohexyl-1,1-difluoropropane-1-thiol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium

C30H43F2OS2+ — CID 144989069

IUPAC3-cyclohexyl-1,1-difluoropropane-1-thiol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium
SMILESFC(F)(S)CCC1CCCCC1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
InChIInChI=1S/C21H27OS.C9H16F2S/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;10-9(11,12)7-6-8-4-2-1-3-5-8/h4-5,10-13,17H,1-3,6-9,14-16H2;8,12H,1-7H2/q+1;
InChIKeyMKFOSYFBRGEAQO-UHFFFAOYSA-N
MW521.80 g/mol
LogP9.44
Rot. Bonds7

About 3-cyclohexyl-1,1-difluoropropane-1-thiol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium

3-cyclohexyl-1,1-difluoropropane-1-thiol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium (PubChem CID 144989069) has the molecular formula C30H43F2OS2+ and a molecular weight of 521.80 g/mol. Its IUPAC name is 3-cyclohexyl-1,1-difluoropropane-1-thiol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium.

Molecular Properties

Compound Name3-cyclohexyl-1,1-difluoropropane-1-thiol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium
PubChem CID144989069
Molecular FormulaC30H43F2OS2+
Molecular Weight521.80 g/mol
Exact Mass521.27
IUPAC Name3-cyclohexyl-1,1-difluoropropane-1-thiol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium
SMILESFC(F)(S)CCC1CCCCC1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
InChIInChI=1S/C21H27OS.C9H16F2S/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;10-9(11,12)7-6-8-4-2-1-3-5-8/h4-5,10-13,17H,1-3,6-9,14-16H2;8,12H,1-7H2/q+1;
InChIKeyMKFOSYFBRGEAQO-UHFFFAOYSA-N
XLogP9.44
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.80
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-cyclohexyl-1,1-difluoropropane-1-thiol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium with MolForge

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Related Compounds

1-Methoxy-4-(4-methoxyphenyl)sulfanyl-naphthalene
CID 16226418
Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)
CID 21863809
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(naphthalen-2-yl)sulfane
CID 162623309
1,1,2,2,3,3,4,4-Octafluoro-5-methoxy-8-methylsulfanylnaphthalene
CID 168341490
1-(2-((10-((2-(1-Naphthyloxy)ethyl)thio)decyl)thio)ethoxy)naphthalene
CID 371304
Sulfonium, diphenyl[4-(phenylthio)phenyl]-, monochloro deriv., (OC-6-11)-hexafluoroantimonate(1-)
CID 163360373
1-(6-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350149
1-(7-Phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350163
1-[6-(2-Methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350168
1-(7-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350190
1-[7-(2-Methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350203
1-(6-Propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350209

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1,1-difluoropropane-1-thiol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium?
The IUPAC name of 3-cyclohexyl-1,1-difluoropropane-1-thiol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium (CID 144989069) is 3-cyclohexyl-1,1-difluoropropane-1-thiol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium.
What is the SMILES notation for 3-cyclohexyl-1,1-difluoropropane-1-thiol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium?
The canonical SMILES for 3-cyclohexyl-1,1-difluoropropane-1-thiol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium is FC(F)(S)CCC1CCCCC1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.
What is the InChIKey of 3-cyclohexyl-1,1-difluoropropane-1-thiol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium?
The InChIKey is MKFOSYFBRGEAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27OS.C9H16F2S/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;10-9(11,12)7-6-8-4-2-1-3-5-8/h4-5,10-13,17H,1-3,6-9,14-16H2;8,12H,1-7H2/q+1;.
What are the key properties of 3-cyclohexyl-1,1-difluoropropane-1-thiol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium?
3-cyclohexyl-1,1-difluoropropane-1-thiol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium has a molecular weight of 521.80 g/mol, XLogP of 9.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1,1-difluoropropane-1-thiol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium is sourced from PubChem (CID 144989069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).