tris(2,6-bis(methoxymethyl)benzenethiol);trihydrofluoride

C30H45F3O6S3 — CID 173023834

IUPACtris(2,6-bis(methoxymethyl)benzenethiol);trihydrofluoride
SMILESCOCc1cccc(COC)c1S.COCc1cccc(COC)c1S.COCc1cccc(COC)c1S.F.F.F
InChIInChI=1S/3C10H14O2S.3FH/c3*1-11-6-8-4-3-5-9(7-12-2)10(8)13;;;/h3*3-5,13H,6-7H2,1-2H3;3*1H
InChIKeyBUVKONJTLLSQCR-UHFFFAOYSA-N
MW654.88 g/mol
LogP7.26
Rot. Bonds12

About tris(2,6-bis(methoxymethyl)benzenethiol);trihydrofluoride

tris(2,6-bis(methoxymethyl)benzenethiol);trihydrofluoride (PubChem CID 173023834) has the molecular formula C30H45F3O6S3 and a molecular weight of 654.88 g/mol. Its IUPAC name is tris(2,6-bis(methoxymethyl)benzenethiol);trihydrofluoride.

Molecular Properties

Compound Nametris(2,6-bis(methoxymethyl)benzenethiol);trihydrofluoride
PubChem CID173023834
Molecular FormulaC30H45F3O6S3
Molecular Weight654.88 g/mol
Exact Mass654.23
IUPAC Nametris(2,6-bis(methoxymethyl)benzenethiol);trihydrofluoride
SMILESCOCc1cccc(COC)c1S.COCc1cccc(COC)c1S.COCc1cccc(COC)c1S.F.F.F
InChIInChI=1S/3C10H14O2S.3FH/c3*1-11-6-8-4-3-5-9(7-12-2)10(8)13;;;/h3*3-5,13H,6-7H2,1-2H3;3*1H
InChIKeyBUVKONJTLLSQCR-UHFFFAOYSA-N
XLogP7.26
TPSA55.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.88
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-bis(methoxymethyl)phenyl]sulfanyl-1,3-bis(methoxymethyl)benzene
CID 151554514
[2,6-bis(methoxymethyl)phenyl]methanamine;hydrochloride
CID 19835696
3-(methoxymethyl)benzene-1,2-diamine
CID 45116640
1-(methoxymethyl)-2-[2-(methoxymethyl)-6-methylphenoxy]-3-methylbenzene
CID 70193365
1,8-bis(methoxymethyl)-9H-fluorene
CID 176835432
3-(methoxymethyl)-2-methylaniline
CID 14801184
CID 123655745
CID 123655745
2-fluoro-1-methoxy-3-(methoxymethyl)benzene
CID 70661160
CID 88945254
CID 88945254
1-(methoxymethyl)dibenzothiophene
CID 174808935
2-azido-1,3-bis(methoxymethyl)benzene
CID 11127473
[2-(methoxymethyl)phenyl]azaniumylideneazanide
CID 163989337

Frequently Asked Questions

What is the IUPAC name of tris(2,6-bis(methoxymethyl)benzenethiol);trihydrofluoride?
The IUPAC name of tris(2,6-bis(methoxymethyl)benzenethiol);trihydrofluoride (CID 173023834) is tris(2,6-bis(methoxymethyl)benzenethiol);trihydrofluoride.
What is the SMILES notation for tris(2,6-bis(methoxymethyl)benzenethiol);trihydrofluoride?
The canonical SMILES for tris(2,6-bis(methoxymethyl)benzenethiol);trihydrofluoride is COCc1cccc(COC)c1S.COCc1cccc(COC)c1S.COCc1cccc(COC)c1S.F.F.F.
What is the InChIKey of tris(2,6-bis(methoxymethyl)benzenethiol);trihydrofluoride?
The InChIKey is BUVKONJTLLSQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H14O2S.3FH/c3*1-11-6-8-4-3-5-9(7-12-2)10(8)13;;;/h3*3-5,13H,6-7H2,1-2H3;3*1H.
What are the key properties of tris(2,6-bis(methoxymethyl)benzenethiol);trihydrofluoride?
tris(2,6-bis(methoxymethyl)benzenethiol);trihydrofluoride has a molecular weight of 654.88 g/mol, XLogP of 7.26, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,6-bis(methoxymethyl)benzenethiol);trihydrofluoride is sourced from PubChem (CID 173023834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).