(1S)-2-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol

C9H14N2OS — CID 82670663

IUPAC(1S)-2-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol
SMILESNC[C@H](O)c1nc2c(s1)CCCC2
InChIInChI=1S/C9H14N2OS/c10-5-7(12)9-11-6-3-1-2-4-8(6)13-9/h7,12H,1-5,10H2/t7-/m0/s1
InChIKeyZXAASZMCPZFGSY-ZETCQYMHSA-N
MW198.29 g/mol
LogP1.01
Rot. Bonds2

About (1S)-2-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol

(1S)-2-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol (PubChem CID 82670663) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is (1S)-2-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol.

Molecular Properties

Compound Name(1S)-2-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol
PubChem CID82670663
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name(1S)-2-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol
SMILESNC[C@H](O)c1nc2c(s1)CCCC2
InChIInChI=1S/C9H14N2OS/c10-5-7(12)9-11-6-3-1-2-4-8(6)13-9/h7,12H,1-5,10H2/t7-/m0/s1
InChIKeyZXAASZMCPZFGSY-ZETCQYMHSA-N
XLogP1.01
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
CID 4311279
(2S)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]propan-2-ol
CID 103906390
2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole
CID 167624671
cyclopropyl(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)methanamine
CID 61337841
4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanamine
CID 3469612
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexan-1-amine
CID 61332281
2-methyl-N-propan-2-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butan-1-amine
CID 61335438
1-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)-N-methylethanamine
CID 5152860
N,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine
CID 61333005
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine;dihydrochloride
CID 47000761
(3,5-dichlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
CID 61331896
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butan-2-amine
CID 62646241

Frequently Asked Questions

What is the IUPAC name of (1S)-2-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol?
The IUPAC name of (1S)-2-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol (CID 82670663) is (1S)-2-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol.
What is the SMILES notation for (1S)-2-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol?
The canonical SMILES for (1S)-2-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol is NC[C@H](O)c1nc2c(s1)CCCC2.
What is the InChIKey of (1S)-2-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol?
The InChIKey is ZXAASZMCPZFGSY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N2OS/c10-5-7(12)9-11-6-3-1-2-4-8(6)13-9/h7,12H,1-5,10H2/t7-/m0/s1.
What are the key properties of (1S)-2-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol?
(1S)-2-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol has a molecular weight of 198.29 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol is sourced from PubChem (CID 82670663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).