1-fluorobutane;4-(4-hexan-3-yloxyphenyl)-3-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-2H-thiochromen-7-amine

C32H44FNOS2 — CID 142351378

IUPAC1-fluorobutane;4-(4-hexan-3-yloxyphenyl)-3-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-2H-thiochromen-7-amine
SMILESC=C(C)SC(=C(C)C)C1=C(c2ccc(OC(CC)CCC)cc2)c2ccc(N)cc2SC1.CCCCF
InChIInChI=1S/C28H35NOS2.C4H9F/c1-7-9-22(8-2)30-23-13-10-20(11-14-23)27-24-15-12-21(29)16-26(24)31-17-25(27)28(18(3)4)32-19(5)6;1-2-3-4-5/h10-16,22H,5,7-9,17,29H2,1-4,6H3;2-4H2,1H3
InChIKeyXNOZCJNXNJXNBU-UHFFFAOYSA-N
MW541.84 g/mol
LogP10.45
Rot. Bonds11

About 1-fluorobutane;4-(4-hexan-3-yloxyphenyl)-3-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-2H-thiochromen-7-amine

1-fluorobutane;4-(4-hexan-3-yloxyphenyl)-3-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-2H-thiochromen-7-amine (PubChem CID 142351378) has the molecular formula C32H44FNOS2 and a molecular weight of 541.84 g/mol. Its IUPAC name is 1-fluorobutane;4-(4-hexan-3-yloxyphenyl)-3-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-2H-thiochromen-7-amine.

Molecular Properties

Compound Name1-fluorobutane;4-(4-hexan-3-yloxyphenyl)-3-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-2H-thiochromen-7-amine
PubChem CID142351378
Molecular FormulaC32H44FNOS2
Molecular Weight541.84 g/mol
Exact Mass541.28
IUPAC Name1-fluorobutane;4-(4-hexan-3-yloxyphenyl)-3-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-2H-thiochromen-7-amine
SMILESC=C(C)SC(=C(C)C)C1=C(c2ccc(OC(CC)CCC)cc2)c2ccc(N)cc2SC1.CCCCF
InChIInChI=1S/C28H35NOS2.C4H9F/c1-7-9-22(8-2)30-23-13-10-20(11-14-23)27-24-15-12-21(29)16-26(24)31-17-25(27)28(18(3)4)32-19(5)6;1-2-3-4-5/h10-16,22H,5,7-9,17,29H2,1-4,6H3;2-4H2,1H3
InChIKeyXNOZCJNXNJXNBU-UHFFFAOYSA-N
XLogP10.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.84
LogP ≤ 510.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluorobutane;4-(4-hexan-3-yloxyphenyl)-3-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-2H-thiochromen-7-amine?
The IUPAC name of 1-fluorobutane;4-(4-hexan-3-yloxyphenyl)-3-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-2H-thiochromen-7-amine (CID 142351378) is 1-fluorobutane;4-(4-hexan-3-yloxyphenyl)-3-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-2H-thiochromen-7-amine.
What is the SMILES notation for 1-fluorobutane;4-(4-hexan-3-yloxyphenyl)-3-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-2H-thiochromen-7-amine?
The canonical SMILES for 1-fluorobutane;4-(4-hexan-3-yloxyphenyl)-3-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-2H-thiochromen-7-amine is C=C(C)SC(=C(C)C)C1=C(c2ccc(OC(CC)CCC)cc2)c2ccc(N)cc2SC1.CCCCF.
What is the InChIKey of 1-fluorobutane;4-(4-hexan-3-yloxyphenyl)-3-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-2H-thiochromen-7-amine?
The InChIKey is XNOZCJNXNJXNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NOS2.C4H9F/c1-7-9-22(8-2)30-23-13-10-20(11-14-23)27-24-15-12-21(29)16-26(24)31-17-25(27)28(18(3)4)32-19(5)6;1-2-3-4-5/h10-16,22H,5,7-9,17,29H2,1-4,6H3;2-4H2,1H3.
What are the key properties of 1-fluorobutane;4-(4-hexan-3-yloxyphenyl)-3-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-2H-thiochromen-7-amine?
1-fluorobutane;4-(4-hexan-3-yloxyphenyl)-3-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-2H-thiochromen-7-amine has a molecular weight of 541.84 g/mol, XLogP of 10.45, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutane;4-(4-hexan-3-yloxyphenyl)-3-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-2H-thiochromen-7-amine is sourced from PubChem (CID 142351378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).