2-[(3-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride

C14H18ClFN2S — CID 126769954

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride
SMILESCl.Fc1cccc(CSC2=NC3CCCCC3N2)c1
InChIInChI=1S/C14H17FN2S.ClH/c15-11-5-3-4-10(8-11)9-18-14-16-12-6-1-2-7-13(12)17-14;/h3-5,8,12-13H,1-2,6-7,9H2,(H,16,17);1H
InChIKeySIWMRJIRKMQKGC-UHFFFAOYSA-N
MW300.83 g/mol
LogP3.75
Rot. Bonds2

About 2-[(3-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride

2-[(3-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride (PubChem CID 126769954) has the molecular formula C14H18ClFN2S and a molecular weight of 300.83 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride
PubChem CID126769954
Molecular FormulaC14H18ClFN2S
Molecular Weight300.83 g/mol
Exact Mass300.09
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride
SMILESCl.Fc1cccc(CSC2=NC3CCCCC3N2)c1
InChIInChI=1S/C14H17FN2S.ClH/c15-11-5-3-4-10(8-11)9-18-14-16-12-6-1-2-7-13(12)17-14;/h3-5,8,12-13H,1-2,6-7,9H2,(H,16,17);1H
InChIKeySIWMRJIRKMQKGC-UHFFFAOYSA-N
XLogP3.75
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,7aS)-N-[(3-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrochloride
CID 141106255
2-(naphthalen-1-ylmethylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride
CID 17467161
(4S,5R)-2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 59655518
methyl 4-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]benzoate
CID 41088460
3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6-benzyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole;dihydrochloride
CID 162532376
6-cyclopentyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106482009
(3-methylphenyl)methanamine;N-[(3-methylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 159151082
1-fluoro-3-[(3-fluorophenyl)methylsulfanyl]benzene
CID 91656520
2-[(3-fluorophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole
CID 3722561
(3aR,6aS)-2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39742037
6-cyclopropyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106478559
5-chloro-3-[(3-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole
CID 75360656

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride (CID 126769954) is 2-[(3-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride is Cl.Fc1cccc(CSC2=NC3CCCCC3N2)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride?
The InChIKey is SIWMRJIRKMQKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2S.ClH/c15-11-5-3-4-10(8-11)9-18-14-16-12-6-1-2-7-13(12)17-14;/h3-5,8,12-13H,1-2,6-7,9H2,(H,16,17);1H.
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride?
2-[(3-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride has a molecular weight of 300.83 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride is sourced from PubChem (CID 126769954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).