1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]butan-2-amine

C14H21ClN2OS — CID 81166008

IUPAC1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(N2CCS(=O)CC2)c(Cl)c1
InChIInChI=1S/C14H21ClN2OS/c1-2-12(16)9-11-3-4-14(13(15)10-11)17-5-7-19(18)8-6-17/h3-4,10,12H,2,5-9,16H2,1H3
InChIKeyNEITVGBZVVMNTI-UHFFFAOYSA-N
MW300.86 g/mol
LogP2.19
Rot. Bonds4

About 1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]butan-2-amine

1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]butan-2-amine (PubChem CID 81166008) has the molecular formula C14H21ClN2OS and a molecular weight of 300.86 g/mol. Its IUPAC name is 1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]butan-2-amine
PubChem CID81166008
Molecular FormulaC14H21ClN2OS
Molecular Weight300.86 g/mol
Exact Mass300.11
IUPAC Name1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(N2CCS(=O)CC2)c(Cl)c1
InChIInChI=1S/C14H21ClN2OS/c1-2-12(16)9-11-3-4-14(13(15)10-11)17-5-7-19(18)8-6-17/h3-4,10,12H,2,5-9,16H2,1H3
InChIKeyNEITVGBZVVMNTI-UHFFFAOYSA-N
XLogP2.19
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.86
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]butan-2-amine?
The IUPAC name of 1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]butan-2-amine (CID 81166008) is 1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]butan-2-amine is CCC(N)Cc1ccc(N2CCS(=O)CC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]butan-2-amine?
The InChIKey is NEITVGBZVVMNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2OS/c1-2-12(16)9-11-3-4-14(13(15)10-11)17-5-7-19(18)8-6-17/h3-4,10,12H,2,5-9,16H2,1H3.
What are the key properties of 1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]butan-2-amine?
1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]butan-2-amine has a molecular weight of 300.86 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]butan-2-amine is sourced from PubChem (CID 81166008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).