5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole

Name: 5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₁₇NS — CID 167062065

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole

SMILESCC(C)(C)CC1=CC2N=CSC2C=C1

InChIInChI=1S/C12H17NS/c1-12(2,3)7-9-4-5-11-10(6-9)13-8-14-11/h4-6,8,10-11H,7H2,1-3H3

InChIKeyCEHIWLUVMKVUQX-UHFFFAOYSA-N

MW207.34 g/mol

LogP3.43

Rot. Bonds1

About 5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole

5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole (PubChem CID 167062065) has the molecular formula C₁₂H₁₇NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name	5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole
PubChem CID	167062065
Molecular Formula	C₁₂H₁₇NS
Molecular Weight	207.34 g/mol
Exact Mass	207.11
IUPAC Name	5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole
SMILES	CC(C)(C)CC1=CC2N=CSC2C=C1
InChI	InChI=1S/C12H17NS/c1-12(2,3)7-9-4-5-11-10(6-9)13-8-14-11/h4-6,8,10-11H,7H2,1-3H3
InChIKey	CEHIWLUVMKVUQX-UHFFFAOYSA-N
XLogP	3.43
TPSA	12.36 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	1
Heavy Atoms	14
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	207.34
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole?

The IUPAC name of 5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole (CID 167062065) is 5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole.

What is the SMILES notation for 5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole?

The canonical SMILES for 5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole is CC(C)(C)CC1=CC2N=CSC2C=C1.

What is the InChIKey of 5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole?

The InChIKey is CEHIWLUVMKVUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-12(2,3)7-9-4-5-11-10(6-9)13-8-14-11/h4-6,8,10-11H,7H2,1-3H3.

What are the key properties of 5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole?

5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole has a molecular weight of 207.34 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole is sourced from PubChem (CID 167062065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 167062065 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.