(4-chlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine

C13H18ClNS2 — CID 103345442

IUPAC(4-chlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine
SMILESCC1SCC(C(N)c2ccc(Cl)cc2)SC1C
InChIInChI=1S/C13H18ClNS2/c1-8-9(2)17-12(7-16-8)13(15)10-3-5-11(14)6-4-10/h3-6,8-9,12-13H,7,15H2,1-2H3
InChIKeyXVYIILJRNHXAQG-UHFFFAOYSA-N
MW287.88 g/mol
LogP3.97
Rot. Bonds2

About (4-chlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine

(4-chlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine (PubChem CID 103345442) has the molecular formula C13H18ClNS2 and a molecular weight of 287.88 g/mol. Its IUPAC name is (4-chlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine.

Molecular Properties

Compound Name(4-chlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine
PubChem CID103345442
Molecular FormulaC13H18ClNS2
Molecular Weight287.88 g/mol
Exact Mass287.06
IUPAC Name(4-chlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine
SMILESCC1SCC(C(N)c2ccc(Cl)cc2)SC1C
InChIInChI=1S/C13H18ClNS2/c1-8-9(2)17-12(7-16-8)13(15)10-3-5-11(14)6-4-10/h3-6,8-9,12-13H,7,15H2,1-2H3
InChIKeyXVYIILJRNHXAQG-UHFFFAOYSA-N
XLogP3.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.88
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-cyclobutylphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine
CID 103345465
2-(4-chlorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol
CID 103345206
(3,4-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol
CID 103345266
(3,4-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol
CID 103345312
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine
CID 103345692
(S)-(4-chlorophenyl)-[(1R,2S)-2-methylcyclopropyl]methanamine
CID 93262194
(R)-(4-chlorophenyl)-[(1S,2R)-2-methylcyclopropyl]methanamine
CID 99724266
(5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethyl)phenyl]methanamine
CID 103345448
(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluoro-3-methylphenyl)methanol
CID 103345091
2,3-dihydrofuran-5-yl-(5,6-dimethyl-1,4-dithian-2-yl)methanamine
CID 103345406
1-(4-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 103345735
(5,6-dimethyl-1,4-dithian-2-yl)-(5-methyl-1-benzofuran-2-yl)methanamine
CID 103345566

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine?
The IUPAC name of (4-chlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine (CID 103345442) is (4-chlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine.
What is the SMILES notation for (4-chlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine?
The canonical SMILES for (4-chlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine is CC1SCC(C(N)c2ccc(Cl)cc2)SC1C.
What is the InChIKey of (4-chlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine?
The InChIKey is XVYIILJRNHXAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNS2/c1-8-9(2)17-12(7-16-8)13(15)10-3-5-11(14)6-4-10/h3-6,8-9,12-13H,7,15H2,1-2H3.
What are the key properties of (4-chlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine?
(4-chlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine has a molecular weight of 287.88 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine is sourced from PubChem (CID 103345442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).