(1-aminocyclopropyl)-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methanol

C13H17NO3S — CID 116836223

IUPAC(1-aminocyclopropyl)-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methanol
SMILESNC1(C(O)c2ccc3c(c2)CCCS3(=O)=O)CC1
InChIInChI=1S/C13H17NO3S/c14-13(5-6-13)12(15)10-3-4-11-9(8-10)2-1-7-18(11,16)17/h3-4,8,12,15H,1-2,5-7,14H2
InChIKeyRRGLYJQAJMDTAY-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.93
Rot. Bonds2

About (1-aminocyclopropyl)-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methanol

(1-aminocyclopropyl)-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methanol (PubChem CID 116836223) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (1-aminocyclopropyl)-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methanol.

Molecular Properties

Compound Name(1-aminocyclopropyl)-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methanol
PubChem CID116836223
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(1-aminocyclopropyl)-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methanol
SMILESNC1(C(O)c2ccc3c(c2)CCCS3(=O)=O)CC1
InChIInChI=1S/C13H17NO3S/c14-13(5-6-13)12(15)10-3-4-11-9(8-10)2-1-7-18(11,16)17/h3-4,8,12,15H,1-2,5-7,14H2
InChIKeyRRGLYJQAJMDTAY-UHFFFAOYSA-N
XLogP0.93
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-aminocyclopropyl)-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methanol?
The IUPAC name of (1-aminocyclopropyl)-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methanol (CID 116836223) is (1-aminocyclopropyl)-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methanol.
What is the SMILES notation for (1-aminocyclopropyl)-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methanol?
The canonical SMILES for (1-aminocyclopropyl)-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methanol is NC1(C(O)c2ccc3c(c2)CCCS3(=O)=O)CC1.
What is the InChIKey of (1-aminocyclopropyl)-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methanol?
The InChIKey is RRGLYJQAJMDTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c14-13(5-6-13)12(15)10-3-4-11-9(8-10)2-1-7-18(11,16)17/h3-4,8,12,15H,1-2,5-7,14H2.
What are the key properties of (1-aminocyclopropyl)-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methanol?
(1-aminocyclopropyl)-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methanol has a molecular weight of 267.35 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclopropyl)-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methanol is sourced from PubChem (CID 116836223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).