1-(4-bromo-1,3-thiazol-2-yl)-2-(thian-4-yl)ethanone

C10H12BrNOS2 — CID 130985308

IUPAC1-(4-bromo-1,3-thiazol-2-yl)-2-(thian-4-yl)ethanone
SMILESO=C(CC1CCSCC1)c1nc(Br)cs1
InChIInChI=1S/C10H12BrNOS2/c11-9-6-15-10(12-9)8(13)5-7-1-3-14-4-2-7/h6-7H,1-5H2
InChIKeyBCLMSAARCVDPNA-UHFFFAOYSA-N
MW306.25 g/mol
LogP3.62
Rot. Bonds3

About 1-(4-bromo-1,3-thiazol-2-yl)-2-(thian-4-yl)ethanone

1-(4-bromo-1,3-thiazol-2-yl)-2-(thian-4-yl)ethanone (PubChem CID 130985308) has the molecular formula C10H12BrNOS2 and a molecular weight of 306.25 g/mol. Its IUPAC name is 1-(4-bromo-1,3-thiazol-2-yl)-2-(thian-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-1,3-thiazol-2-yl)-2-(thian-4-yl)ethanone
PubChem CID130985308
Molecular FormulaC10H12BrNOS2
Molecular Weight306.25 g/mol
Exact Mass304.95
IUPAC Name1-(4-bromo-1,3-thiazol-2-yl)-2-(thian-4-yl)ethanone
SMILESO=C(CC1CCSCC1)c1nc(Br)cs1
InChIInChI=1S/C10H12BrNOS2/c11-9-6-15-10(12-9)8(13)5-7-1-3-14-4-2-7/h6-7H,1-5H2
InChIKeyBCLMSAARCVDPNA-UHFFFAOYSA-N
XLogP3.62
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-thiazol-2-yl)-2-(thian-4-yl)ethanone?
The IUPAC name of 1-(4-bromo-1,3-thiazol-2-yl)-2-(thian-4-yl)ethanone (CID 130985308) is 1-(4-bromo-1,3-thiazol-2-yl)-2-(thian-4-yl)ethanone.
What is the SMILES notation for 1-(4-bromo-1,3-thiazol-2-yl)-2-(thian-4-yl)ethanone?
The canonical SMILES for 1-(4-bromo-1,3-thiazol-2-yl)-2-(thian-4-yl)ethanone is O=C(CC1CCSCC1)c1nc(Br)cs1.
What is the InChIKey of 1-(4-bromo-1,3-thiazol-2-yl)-2-(thian-4-yl)ethanone?
The InChIKey is BCLMSAARCVDPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS2/c11-9-6-15-10(12-9)8(13)5-7-1-3-14-4-2-7/h6-7H,1-5H2.
What are the key properties of 1-(4-bromo-1,3-thiazol-2-yl)-2-(thian-4-yl)ethanone?
1-(4-bromo-1,3-thiazol-2-yl)-2-(thian-4-yl)ethanone has a molecular weight of 306.25 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-thiazol-2-yl)-2-(thian-4-yl)ethanone is sourced from PubChem (CID 130985308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).