2-(1,3-benzothiazol-2-ylmethyl)-2-ethylhexan-1-ol

C16H23NOS — CID 104632367

IUPAC2-(1,3-benzothiazol-2-ylmethyl)-2-ethylhexan-1-ol
SMILESCCCCC(CC)(CO)Cc1nc2ccccc2s1
InChIInChI=1S/C16H23NOS/c1-3-5-10-16(4-2,12-18)11-15-17-13-8-6-7-9-14(13)19-15/h6-9,18H,3-5,10-12H2,1-2H3
InChIKeyKKQRMSAUURTNOI-UHFFFAOYSA-N
MW277.43 g/mol
LogP4.42
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylhexan-1-ol

2-(1,3-benzothiazol-2-ylmethyl)-2-ethylhexan-1-ol (PubChem CID 104632367) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylhexan-1-ol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethyl)-2-ethylhexan-1-ol
PubChem CID104632367
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name2-(1,3-benzothiazol-2-ylmethyl)-2-ethylhexan-1-ol
SMILESCCCCC(CC)(CO)Cc1nc2ccccc2s1
InChIInChI=1S/C16H23NOS/c1-3-5-10-16(4-2,12-18)11-15-17-13-8-6-7-9-14(13)19-15/h6-9,18H,3-5,10-12H2,1-2H3
InChIKeyKKQRMSAUURTNOI-UHFFFAOYSA-N
XLogP4.42
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-ethylbutan-1-ol
CID 81411514
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-methylbutan-1-ol
CID 81411411
2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole
CID 104632449
perchloric acid;2-propyl-1,3-benzothiazole
CID 158890819
1-(1,3-benzothiazol-2-yl)hexan-2-ylhydrazine
CID 105245702
2-(4,4-dimethylpentyl)-1,3-benzothiazole
CID 129255452
3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81413619
2-(2-chloroheptyl)-1,3-benzothiazole
CID 66459330
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
(3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate
CID 7129228

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylhexan-1-ol?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylhexan-1-ol (CID 104632367) is 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylhexan-1-ol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylhexan-1-ol?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylhexan-1-ol is CCCCC(CC)(CO)Cc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylhexan-1-ol?
The InChIKey is KKQRMSAUURTNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-3-5-10-16(4-2,12-18)11-15-17-13-8-6-7-9-14(13)19-15/h6-9,18H,3-5,10-12H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylhexan-1-ol?
2-(1,3-benzothiazol-2-ylmethyl)-2-ethylhexan-1-ol has a molecular weight of 277.43 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylhexan-1-ol is sourced from PubChem (CID 104632367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).