N-(1,4-dithian-2-ylmethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine

C16H23NOS2 — CID 115727364

IUPACN-(1,4-dithian-2-ylmethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine
SMILESCC1(C)CC(NCC2CSCCS2)c2ccccc2O1
InChIInChI=1S/C16H23NOS2/c1-16(2)9-14(13-5-3-4-6-15(13)18-16)17-10-12-11-19-7-8-20-12/h3-6,12,14,17H,7-11H2,1-2H3
InChIKeyISJAILMKUQVBHN-UHFFFAOYSA-N
MW309.50 g/mol
LogP3.73
Rot. Bonds3

About N-(1,4-dithian-2-ylmethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine

N-(1,4-dithian-2-ylmethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine (PubChem CID 115727364) has the molecular formula C16H23NOS2 and a molecular weight of 309.50 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine
PubChem CID115727364
Molecular FormulaC16H23NOS2
Molecular Weight309.50 g/mol
Exact Mass309.12
IUPAC NameN-(1,4-dithian-2-ylmethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine
SMILESCC1(C)CC(NCC2CSCCS2)c2ccccc2O1
InChIInChI=1S/C16H23NOS2/c1-16(2)9-14(13-5-3-4-6-15(13)18-16)17-10-12-11-19-7-8-20-12/h3-6,12,14,17H,7-11H2,1-2H3
InChIKeyISJAILMKUQVBHN-UHFFFAOYSA-N
XLogP3.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine (CID 115727364) is N-(1,4-dithian-2-ylmethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine is CC1(C)CC(NCC2CSCCS2)c2ccccc2O1.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The InChIKey is ISJAILMKUQVBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS2/c1-16(2)9-14(13-5-3-4-6-15(13)18-16)17-10-12-11-19-7-8-20-12/h3-6,12,14,17H,7-11H2,1-2H3.
What are the key properties of N-(1,4-dithian-2-ylmethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine?
N-(1,4-dithian-2-ylmethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine has a molecular weight of 309.50 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithian-2-ylmethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine is sourced from PubChem (CID 115727364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).