6-chloro-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione

C12H13ClN2O2S2 — CID 81040829

IUPAC6-chloro-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESO=S1(=O)CCCC1Cn1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C12H13ClN2O2S2/c13-8-3-4-11-10(6-8)14-12(18)15(11)7-9-2-1-5-19(9,16)17/h3-4,6,9H,1-2,5,7H2,(H,14,18)
InChIKeyYWGOWBJYHKFLSF-UHFFFAOYSA-N
MW316.84 g/mol
LogP2.93
Rot. Bonds2

About 6-chloro-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione

6-chloro-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 81040829) has the molecular formula C12H13ClN2O2S2 and a molecular weight of 316.84 g/mol. Its IUPAC name is 6-chloro-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID81040829
Molecular FormulaC12H13ClN2O2S2
Molecular Weight316.84 g/mol
Exact Mass316.01
IUPAC Name6-chloro-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESO=S1(=O)CCCC1Cn1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C12H13ClN2O2S2/c13-8-3-4-11-10(6-8)14-12(18)15(11)7-9-2-1-5-19(9,16)17/h3-4,6,9H,1-2,5,7H2,(H,14,18)
InChIKeyYWGOWBJYHKFLSF-UHFFFAOYSA-N
XLogP2.93
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.84
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione
CID 81040121
3-[(1,1-dioxothiolan-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
CID 81040122
5-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine
CID 81040515
6-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 63318499
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chloro-1H-benzimidazole-2-thione
CID 66409752
6-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659258
3-[(1,1-dioxothian-2-yl)methyl]-1H-benzimidazol-2-one
CID 117206482
6-chloro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 43659275
4-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione
CID 81040976
6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione
CID 43659274
6-chloro-3-[(2-chlorophenyl)methyl]-1H-benzimidazole-2-thione
CID 43659246
4-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 81040120

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione (CID 81040829) is 6-chloro-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione is O=S1(=O)CCCC1Cn1c(=S)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is YWGOWBJYHKFLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S2/c13-8-3-4-11-10(6-8)14-12(18)15(11)7-9-2-1-5-19(9,16)17/h3-4,6,9H,1-2,5,7H2,(H,14,18).
What are the key properties of 6-chloro-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
6-chloro-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 316.84 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 81040829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).