1,3-benzothiazol-2-yl-dimethyl-[(3-methylcyclobutyl)methyl]-λ4-sulfane

C15H21NS2 — CID 146509320

IUPAC1,3-benzothiazol-2-yl-dimethyl-[(3-methylcyclobutyl)methyl]-λ4-sulfane
SMILESCC1CC(CS(C)(C)c2nc3ccccc3s2)C1
InChIInChI=1S/C15H21NS2/c1-11-8-12(9-11)10-18(2,3)15-16-13-6-4-5-7-14(13)17-15/h4-7,11-12H,8-10H2,1-3H3
InChIKeyCHJKMRRWTOCOQN-UHFFFAOYSA-N
MW279.47 g/mol
LogP4.77
Rot. Bonds3

About 1,3-benzothiazol-2-yl-dimethyl-[(3-methylcyclobutyl)methyl]-λ4-sulfane

1,3-benzothiazol-2-yl-dimethyl-[(3-methylcyclobutyl)methyl]-λ4-sulfane (PubChem CID 146509320) has the molecular formula C15H21NS2 and a molecular weight of 279.47 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-dimethyl-[(3-methylcyclobutyl)methyl]-λ4-sulfane.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-dimethyl-[(3-methylcyclobutyl)methyl]-λ4-sulfane
PubChem CID146509320
Molecular FormulaC15H21NS2
Molecular Weight279.47 g/mol
Exact Mass279.11
IUPAC Name1,3-benzothiazol-2-yl-dimethyl-[(3-methylcyclobutyl)methyl]-λ4-sulfane
SMILESCC1CC(CS(C)(C)c2nc3ccccc3s2)C1
InChIInChI=1S/C15H21NS2/c1-11-8-12(9-11)10-18(2,3)15-16-13-6-4-5-7-14(13)17-15/h4-7,11-12H,8-10H2,1-3H3
InChIKeyCHJKMRRWTOCOQN-UHFFFAOYSA-N
XLogP4.77
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
CID 18697962
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethylcyclohexan-1-amine
CID 64724022
2-[(1R,2R)-2-fluorocyclopropyl]sulfonyl-1,3-benzothiazole
CID 170903786
potassium;1,3-benzothiazole-2-sulfonate;hydrate
CID 44726049
4-(1,3-benzothiazol-2-ylsulfonylmethyl)-1-methylpiperidin-2-one
CID 146509399
3-(1,3-benzothiazol-2-yl)cyclobutan-1-amine
CID 116999894
2-cyclopentylsulfonyl-1,3-benzothiazole
CID 101459308
1-[(3S)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)pyrrolidin-1-yl]propan-1-one
CID 58452853
2-(2,5-dimethylcyclohex-3-en-1-yl)-1,3-benzothiazole
CID 118351557
N-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclopentan-1-amine
CID 64501242
1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclobutan-1-ol
CID 103564355
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3420218

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-dimethyl-[(3-methylcyclobutyl)methyl]-λ4-sulfane?
The IUPAC name of 1,3-benzothiazol-2-yl-dimethyl-[(3-methylcyclobutyl)methyl]-λ4-sulfane (CID 146509320) is 1,3-benzothiazol-2-yl-dimethyl-[(3-methylcyclobutyl)methyl]-λ4-sulfane.
What is the SMILES notation for 1,3-benzothiazol-2-yl-dimethyl-[(3-methylcyclobutyl)methyl]-λ4-sulfane?
The canonical SMILES for 1,3-benzothiazol-2-yl-dimethyl-[(3-methylcyclobutyl)methyl]-λ4-sulfane is CC1CC(CS(C)(C)c2nc3ccccc3s2)C1.
What is the InChIKey of 1,3-benzothiazol-2-yl-dimethyl-[(3-methylcyclobutyl)methyl]-λ4-sulfane?
The InChIKey is CHJKMRRWTOCOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS2/c1-11-8-12(9-11)10-18(2,3)15-16-13-6-4-5-7-14(13)17-15/h4-7,11-12H,8-10H2,1-3H3.
What are the key properties of 1,3-benzothiazol-2-yl-dimethyl-[(3-methylcyclobutyl)methyl]-λ4-sulfane?
1,3-benzothiazol-2-yl-dimethyl-[(3-methylcyclobutyl)methyl]-λ4-sulfane has a molecular weight of 279.47 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-dimethyl-[(3-methylcyclobutyl)methyl]-λ4-sulfane is sourced from PubChem (CID 146509320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).