1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]but-1-en-2-yl-methylazanium

C15H24NS2+ — CID 163595414

IUPAC1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]but-1-en-2-yl-methylazanium
SMILESC=C(C=C1SC=C(C)CC1C)SC=C(CC)[NH2+]C
InChIInChI=1S/C15H23NS2/c1-6-14(16-5)10-17-13(4)8-15-12(3)7-11(2)9-18-15/h8-10,12,16H,4,6-7H2,1-3,5H3/p+1
InChIKeyGSZUQKLNOKYHAB-UHFFFAOYSA-O
MW282.50 g/mol
LogP4.24
Rot. Bonds5

About 1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]but-1-en-2-yl-methylazanium

1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]but-1-en-2-yl-methylazanium (PubChem CID 163595414) has the molecular formula C15H24NS2+ and a molecular weight of 282.50 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]but-1-en-2-yl-methylazanium.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]but-1-en-2-yl-methylazanium
PubChem CID163595414
Molecular FormulaC15H24NS2+
Molecular Weight282.50 g/mol
Exact Mass282.13
IUPAC Name1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]but-1-en-2-yl-methylazanium
SMILESC=C(C=C1SC=C(C)CC1C)SC=C(CC)[NH2+]C
InChIInChI=1S/C15H23NS2/c1-6-14(16-5)10-17-13(4)8-15-12(3)7-11(2)9-18-15/h8-10,12,16H,4,6-7H2,1-3,5H3/p+1
InChIKeyGSZUQKLNOKYHAB-UHFFFAOYSA-O
XLogP4.24
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]but-1-en-2-yl-methylazanium?
The IUPAC name of 1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]but-1-en-2-yl-methylazanium (CID 163595414) is 1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]but-1-en-2-yl-methylazanium.
What is the SMILES notation for 1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]but-1-en-2-yl-methylazanium?
The canonical SMILES for 1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]but-1-en-2-yl-methylazanium is C=C(C=C1SC=C(C)CC1C)SC=C(CC)[NH2+]C.
What is the InChIKey of 1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]but-1-en-2-yl-methylazanium?
The InChIKey is GSZUQKLNOKYHAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23NS2/c1-6-14(16-5)10-17-13(4)8-15-12(3)7-11(2)9-18-15/h8-10,12,16H,4,6-7H2,1-3,5H3/p+1.
What are the key properties of 1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]but-1-en-2-yl-methylazanium?
1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]but-1-en-2-yl-methylazanium has a molecular weight of 282.50 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]but-1-en-2-yl-methylazanium is sourced from PubChem (CID 163595414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).