2-(2-methylpropylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol

C12H19NOS2 — CID 65137500

IUPAC2-(2-methylpropylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESCC(C)CSCc1nc2c(s1)CCCC2O
InChIInChI=1S/C12H19NOS2/c1-8(2)6-15-7-11-13-12-9(14)4-3-5-10(12)16-11/h8-9,14H,3-7H2,1-2H3
InChIKeyPAUPARFXRUCREP-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.40
Rot. Bonds4

About 2-(2-methylpropylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol

2-(2-methylpropylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (PubChem CID 65137500) has the molecular formula C12H19NOS2 and a molecular weight of 257.42 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-(2-methylpropylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
PubChem CID65137500
Molecular FormulaC12H19NOS2
Molecular Weight257.42 g/mol
Exact Mass257.09
IUPAC Name2-(2-methylpropylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESCC(C)CSCc1nc2c(s1)CCCC2O
InChIInChI=1S/C12H19NOS2/c1-8(2)6-15-7-11-13-12-9(14)4-3-5-10(12)16-11/h8-9,14H,3-7H2,1-2H3
InChIKeyPAUPARFXRUCREP-UHFFFAOYSA-N
XLogP3.40
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The IUPAC name of 2-(2-methylpropylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (CID 65137500) is 2-(2-methylpropylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-(2-methylpropylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-(2-methylpropylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is CC(C)CSCc1nc2c(s1)CCCC2O.
What is the InChIKey of 2-(2-methylpropylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The InChIKey is PAUPARFXRUCREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS2/c1-8(2)6-15-7-11-13-12-9(14)4-3-5-10(12)16-11/h8-9,14H,3-7H2,1-2H3.
What are the key properties of 2-(2-methylpropylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
2-(2-methylpropylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol has a molecular weight of 257.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is sourced from PubChem (CID 65137500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).