[4-(4-bromoanilino)thian-4-yl]methanol

C12H16BrNOS — CID 61337584

IUPAC[4-(4-bromoanilino)thian-4-yl]methanol
SMILESOCC1(Nc2ccc(Br)cc2)CCSCC1
InChIInChI=1S/C12H16BrNOS/c13-10-1-3-11(4-2-10)14-12(9-15)5-7-16-8-6-12/h1-4,14-15H,5-9H2
InChIKeyNSAOQBZNTNHCDX-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.12
Rot. Bonds3

About [4-(4-bromoanilino)thian-4-yl]methanol

[4-(4-bromoanilino)thian-4-yl]methanol (PubChem CID 61337584) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is [4-(4-bromoanilino)thian-4-yl]methanol.

Molecular Properties

Compound Name[4-(4-bromoanilino)thian-4-yl]methanol
PubChem CID61337584
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name[4-(4-bromoanilino)thian-4-yl]methanol
SMILESOCC1(Nc2ccc(Br)cc2)CCSCC1
InChIInChI=1S/C12H16BrNOS/c13-10-1-3-11(4-2-10)14-12(9-15)5-7-16-8-6-12/h1-4,14-15H,5-9H2
InChIKeyNSAOQBZNTNHCDX-UHFFFAOYSA-N
XLogP3.12
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-Fluoroanilino)thian-4-yl]methanol
CID 61337196
[4-(3-Fluoroanilino)thian-4-yl]methanol
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[4-(2-Fluoroanilino)thian-4-yl]methanol
CID 61337981
[3-(4-Fluoroanilino)thian-3-yl]methanol
CID 62872050
[3-(3-Fluoroanilino)thian-3-yl]methanol
CID 62872210
[3-(2-Fluoroanilino)thian-3-yl]methanol
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[3-(4-Fluoroanilino)-2-methylthian-3-yl]methanol
CID 79951783
[3-(3-Fluoroanilino)-2-methylthian-3-yl]methanol
CID 79952366
[3-(2-Fluoroanilino)-2-methylthian-3-yl]methanol
CID 79952463
N-(4-bromophenyl)-2-(2-hydroxyethylsulfanyl)acetamide
CID 8305959
(4-Anilinothian-4-yl)methanol
CID 13900087
(4-Anilino-1,1-dioxothian-4-yl)methanol
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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromoanilino)thian-4-yl]methanol?
The IUPAC name of [4-(4-bromoanilino)thian-4-yl]methanol (CID 61337584) is [4-(4-bromoanilino)thian-4-yl]methanol.
What is the SMILES notation for [4-(4-bromoanilino)thian-4-yl]methanol?
The canonical SMILES for [4-(4-bromoanilino)thian-4-yl]methanol is OCC1(Nc2ccc(Br)cc2)CCSCC1.
What is the InChIKey of [4-(4-bromoanilino)thian-4-yl]methanol?
The InChIKey is NSAOQBZNTNHCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c13-10-1-3-11(4-2-10)14-12(9-15)5-7-16-8-6-12/h1-4,14-15H,5-9H2.
What are the key properties of [4-(4-bromoanilino)thian-4-yl]methanol?
[4-(4-bromoanilino)thian-4-yl]methanol has a molecular weight of 302.24 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromoanilino)thian-4-yl]methanol is sourced from PubChem (CID 61337584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).