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

C11H13NOS2 — CID 104631541

IUPAC3-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol
SMILESOCCCSCc1nc2ccccc2s1
InChIInChI=1S/C11H13NOS2/c13-6-3-7-14-8-11-12-9-4-1-2-5-10(9)15-11/h1-2,4-5,13H,3,6-8H2
InChIKeyMDIYBUHRWKDEKV-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.91
Rot. Bonds5

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

3-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol (PubChem CID 104631541) has the molecular formula C11H13NOS2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol
PubChem CID104631541
Molecular FormulaC11H13NOS2
Molecular Weight239.36 g/mol
Exact Mass239.04
IUPAC Name3-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol
SMILESOCCCSCc1nc2ccccc2s1
InChIInChI=1S/C11H13NOS2/c13-6-3-7-14-8-11-12-9-4-1-2-5-10(9)15-11/h1-2,4-5,13H,3,6-8H2
InChIKeyMDIYBUHRWKDEKV-UHFFFAOYSA-N
XLogP2.91
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzothiazol-2-ylmethylsulfanylmethanethiol
CID 152704956
4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
CID 83961861
2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol
CID 115659415
(2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid
CID 107773522
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
1-(1,3-benzothiazol-2-ylmethylsulfanyl)butan-2-amine
CID 104631197
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide
CID 31528997
2-(4-iodobutyl)-1,3-benzothiazole
CID 148618103
2-ethyl-1,3-benzothiazole
CID 123878265
6-(1,3-benzothiazol-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 155811809
2-(1,3-benzothiazol-2-ylmethyl)aniline
CID 62534023
4,6-diamino-5-[bis(1,3-benzothiazol-2-ylmethylsulfanyl)methylidene]pyrimidine-2-thione
CID 70676975

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol (CID 104631541) is 3-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol is OCCCSCc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol?
The InChIKey is MDIYBUHRWKDEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS2/c13-6-3-7-14-8-11-12-9-4-1-2-5-10(9)15-11/h1-2,4-5,13H,3,6-8H2.
What are the key properties of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol?
3-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol has a molecular weight of 239.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol is sourced from PubChem (CID 104631541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).