4-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutan-1-amine

C14H21NS — CID 116924895

IUPAC4-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutan-1-amine
SMILESCC(CCN)Cc1ccc2c(c1)CCCS2
InChIInChI=1S/C14H21NS/c1-11(6-7-15)9-12-4-5-14-13(10-12)3-2-8-16-14/h4-5,10-11H,2-3,6-9,15H2,1H3
InChIKeyXKDJBQYMBFXKPC-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.25
Rot. Bonds4

About 4-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutan-1-amine

4-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutan-1-amine (PubChem CID 116924895) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutan-1-amine
PubChem CID116924895
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name4-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutan-1-amine
SMILESCC(CCN)Cc1ccc2c(c1)CCCS2
InChIInChI=1S/C14H21NS/c1-11(6-7-15)9-12-4-5-14-13(10-12)3-2-8-16-14/h4-5,10-11H,2-3,6-9,15H2,1H3
InChIKeyXKDJBQYMBFXKPC-UHFFFAOYSA-N
XLogP3.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butane-1,4-diamine
CID 115201247
6-(bromomethyl)-3,4-dihydro-2H-thiochromene
CID 116932395
N'-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylpropane-1,3-diamine
CID 115198310
1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine
CID 116934230
3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,3-diamine
CID 115134491
4-(4-fluoro-3-methylphenyl)-3-methylbutan-1-amine
CID 83931066
2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-trimethylsilane
CID 150445494
N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine
CID 115205876
1-(3,4-dihydro-2H-thiochromen-6-yl)-N,2-dimethylpropane-1,3-diamine
CID 116948767
3-amino-N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butanamide
CID 115154228
[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]methanol
CID 115229206
3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-N-methylpropane-1,2,3-triamine
CID 115119597

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutan-1-amine?
The IUPAC name of 4-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutan-1-amine (CID 116924895) is 4-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutan-1-amine.
What is the SMILES notation for 4-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutan-1-amine?
The canonical SMILES for 4-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutan-1-amine is CC(CCN)Cc1ccc2c(c1)CCCS2.
What is the InChIKey of 4-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutan-1-amine?
The InChIKey is XKDJBQYMBFXKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-11(6-7-15)9-12-4-5-14-13(10-12)3-2-8-16-14/h4-5,10-11H,2-3,6-9,15H2,1H3.
What are the key properties of 4-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutan-1-amine?
4-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutan-1-amine has a molecular weight of 235.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutan-1-amine is sourced from PubChem (CID 116924895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).