2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol

C11H13NOS2 — CID 115659415

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol
SMILESCC(CO)SCc1nc2ccccc2s1
InChIInChI=1S/C11H13NOS2/c1-8(6-13)14-7-11-12-9-4-2-3-5-10(9)15-11/h2-5,8,13H,6-7H2,1H3
InChIKeyDSPIRKBDFAFBDN-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.91
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol

2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol (PubChem CID 115659415) has the molecular formula C11H13NOS2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol
PubChem CID115659415
Molecular FormulaC11H13NOS2
Molecular Weight239.36 g/mol
Exact Mass239.04
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol
SMILESCC(CO)SCc1nc2ccccc2s1
InChIInChI=1S/C11H13NOS2/c1-8(6-13)14-7-11-12-9-4-2-3-5-10(9)15-11/h2-5,8,13H,6-7H2,1H3
InChIKeyDSPIRKBDFAFBDN-UHFFFAOYSA-N
XLogP2.91
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid
CID 105352800
3-(1,3-benzothiazol-2-yl)-2-phenylpropan-1-ol
CID 104632377
3-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol
CID 104631541
(2R,3S)-3-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]sulfanylbutan-2-ol
CID 96958224
1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
1,3-benzothiazol-2-ylmethylsulfanylmethanethiol
CID 152704956
2-ethyl-1,3-benzothiazole
CID 123878265
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
2-(2-chloro-4-methylpentyl)-1,3-benzothiazole
CID 66461954
1-(1,3-benzothiazol-2-yl)-4-methylpentan-3-ol
CID 104631696
4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol
CID 64912246

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol (CID 115659415) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol is CC(CO)SCc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol?
The InChIKey is DSPIRKBDFAFBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS2/c1-8(6-13)14-7-11-12-9-4-2-3-5-10(9)15-11/h2-5,8,13H,6-7H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol has a molecular weight of 239.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol is sourced from PubChem (CID 115659415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).