(2R,3S)-3-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]sulfanylbutan-2-ol

C14H19NOS2 — CID 96958224

IUPAC(2R,3S)-3-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]sulfanylbutan-2-ol
SMILESC[C@H](Cc1nc2ccccc2s1)S[C@@H](C)[C@@H](C)O
InChIInChI=1S/C14H19NOS2/c1-9(17-11(3)10(2)16)8-14-15-12-6-4-5-7-13(12)18-14/h4-7,9-11,16H,8H2,1-3H3/t9-,10-,11+/m1/s1
InChIKeyPDVVQDIJQNEKQB-MXWKQRLJSA-N
MW281.45 g/mol
LogP3.73
Rot. Bonds5

About (2R,3S)-3-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]sulfanylbutan-2-ol

(2R,3S)-3-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]sulfanylbutan-2-ol (PubChem CID 96958224) has the molecular formula C14H19NOS2 and a molecular weight of 281.45 g/mol. Its IUPAC name is (2R,3S)-3-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]sulfanylbutan-2-ol
PubChem CID96958224
Molecular FormulaC14H19NOS2
Molecular Weight281.45 g/mol
Exact Mass281.09
IUPAC Name(2R,3S)-3-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]sulfanylbutan-2-ol
SMILESC[C@H](Cc1nc2ccccc2s1)S[C@@H](C)[C@@H](C)O
InChIInChI=1S/C14H19NOS2/c1-9(17-11(3)10(2)16)8-14-15-12-6-4-5-7-13(12)18-14/h4-7,9-11,16H,8H2,1-3H3/t9-,10-,11+/m1/s1
InChIKeyPDVVQDIJQNEKQB-MXWKQRLJSA-N
XLogP3.73
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-3-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]sulfanylbutan-2-ol with MolForge

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol
CID 103459476
2-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945
2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 104631808
1-(1,3-benzothiazol-2-yl)-3-(dimethylamino)-3-methylpentan-2-ol
CID 79818294
(2R,3R)-3-[(2R)-1-quinolin-2-ylpropan-2-yl]sulfanylbutan-2-ol
CID 97087782
2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol
CID 115659415
2-(1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)ethanol
CID 79205491
2-(1,3-benzothiazol-2-ylmethyl)-N-tert-butyl-3-methylbutan-1-amine
CID 104631810
3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal
CID 79819003
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]sulfanylbutan-2-ol?
The IUPAC name of (2R,3S)-3-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]sulfanylbutan-2-ol (CID 96958224) is (2R,3S)-3-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]sulfanylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]sulfanylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]sulfanylbutan-2-ol is C[C@H](Cc1nc2ccccc2s1)S[C@@H](C)[C@@H](C)O.
What is the InChIKey of (2R,3S)-3-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]sulfanylbutan-2-ol?
The InChIKey is PDVVQDIJQNEKQB-MXWKQRLJSA-N. The full InChI is InChI=1S/C14H19NOS2/c1-9(17-11(3)10(2)16)8-14-15-12-6-4-5-7-13(12)18-14/h4-7,9-11,16H,8H2,1-3H3/t9-,10-,11+/m1/s1.
What are the key properties of (2R,3S)-3-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]sulfanylbutan-2-ol?
(2R,3S)-3-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]sulfanylbutan-2-ol has a molecular weight of 281.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]sulfanylbutan-2-ol is sourced from PubChem (CID 96958224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).