4-butylthian-3-amine

C9H19NS — CID 84766556

IUPAC4-butylthian-3-amine
SMILESCCCCC1CCSCC1N
InChIInChI=1S/C9H19NS/c1-2-3-4-8-5-6-11-7-9(8)10/h8-9H,2-7,10H2,1H3
InChIKeyFBJHHNKDRSDGIA-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.26
Rot. Bonds3

About 4-butylthian-3-amine

4-butylthian-3-amine (PubChem CID 84766556) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 4-butylthian-3-amine.

Molecular Properties

Compound Name4-butylthian-3-amine
PubChem CID84766556
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name4-butylthian-3-amine
SMILESCCCCC1CCSCC1N
InChIInChI=1S/C9H19NS/c1-2-3-4-8-5-6-11-7-9(8)10/h8-9H,2-7,10H2,1H3
InChIKeyFBJHHNKDRSDGIA-UHFFFAOYSA-N
XLogP2.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-Methyl-6-(2,2,2-trifluoroethyl)thian-3-amine
CID 91346030
5-(2-Fluoroethyl)thiocan-3-amine
CID 166774050
(S)-2-Amino-1-ethylthio-4-methylpentane
CID 54234050
5,5,5-Trifluoro-1-(thian-4-yl)pentan-2-amine
CID 105156348
6,6,6-Trifluoro-1-(thian-4-yl)hexan-2-amine
CID 105174339
1-(3-Fluorothian-3-yl)ethanamine
CID 105432269
1-Fluoro-1-(thian-3-yl)propan-2-amine
CID 105437217
1-Fluoro-1-(thian-4-yl)propan-2-amine
CID 105437218
3-(3-Fluorothian-4-yl)propan-1-amine
CID 105437225
3-Fluoro-3-(thian-4-yl)propan-1-amine
CID 105437226
3-Fluoro-3-(thian-3-yl)propan-1-amine
CID 105437227
2-Fluoro-3-(thian-3-yl)propan-1-amine
CID 105437228

Frequently Asked Questions

What is the IUPAC name of 4-butylthian-3-amine?
The IUPAC name of 4-butylthian-3-amine (CID 84766556) is 4-butylthian-3-amine.
What is the SMILES notation for 4-butylthian-3-amine?
The canonical SMILES for 4-butylthian-3-amine is CCCCC1CCSCC1N.
What is the InChIKey of 4-butylthian-3-amine?
The InChIKey is FBJHHNKDRSDGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-2-3-4-8-5-6-11-7-9(8)10/h8-9H,2-7,10H2,1H3.
What are the key properties of 4-butylthian-3-amine?
4-butylthian-3-amine has a molecular weight of 173.32 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylthian-3-amine is sourced from PubChem (CID 84766556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).