[(1S,2R)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexyl]methanol

C22H31NOS2 — CID 118729878

IUPAC[(1S,2R)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexyl]methanol
SMILESCc1ccsc1C(=CCCN(C)[C@@H]1CCCC[C@@H]1CO)c1sccc1C
InChIInChI=1S/C22H31NOS2/c1-16-10-13-25-21(16)19(22-17(2)11-14-26-22)8-6-12-23(3)20-9-5-4-7-18(20)15-24/h8,10-11,13-14,18,20,24H,4-7,9,12,15H2,1-3H3/t18-,20-/m1/s1
InChIKeyJINHQVCZXXMMJE-UYAOXDASSA-N
MW389.63 g/mol
LogP5.73
Rot. Bonds7

About [(1S,2R)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexyl]methanol

[(1S,2R)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexyl]methanol (PubChem CID 118729878) has the molecular formula C22H31NOS2 and a molecular weight of 389.63 g/mol. Its IUPAC name is [(1S,2R)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexyl]methanol.

Molecular Properties

Compound Name[(1S,2R)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexyl]methanol
PubChem CID118729878
Molecular FormulaC22H31NOS2
Molecular Weight389.63 g/mol
Exact Mass389.18
IUPAC Name[(1S,2R)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexyl]methanol
SMILESCc1ccsc1C(=CCCN(C)[C@@H]1CCCC[C@@H]1CO)c1sccc1C
InChIInChI=1S/C22H31NOS2/c1-16-10-13-25-21(16)19(22-17(2)11-14-26-22)8-6-12-23(3)20-9-5-4-7-18(20)15-24/h8,10-11,13-14,18,20,24H,4-7,9,12,15H2,1-3H3/t18-,20-/m1/s1
InChIKeyJINHQVCZXXMMJE-UYAOXDASSA-N
XLogP5.73
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.63
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexyl]methanol?
The IUPAC name of [(1S,2R)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexyl]methanol (CID 118729878) is [(1S,2R)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexyl]methanol.
What is the SMILES notation for [(1S,2R)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexyl]methanol?
The canonical SMILES for [(1S,2R)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexyl]methanol is Cc1ccsc1C(=CCCN(C)[C@@H]1CCCC[C@@H]1CO)c1sccc1C.
What is the InChIKey of [(1S,2R)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexyl]methanol?
The InChIKey is JINHQVCZXXMMJE-UYAOXDASSA-N. The full InChI is InChI=1S/C22H31NOS2/c1-16-10-13-25-21(16)19(22-17(2)11-14-26-22)8-6-12-23(3)20-9-5-4-7-18(20)15-24/h8,10-11,13-14,18,20,24H,4-7,9,12,15H2,1-3H3/t18-,20-/m1/s1.
What are the key properties of [(1S,2R)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexyl]methanol?
[(1S,2R)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexyl]methanol has a molecular weight of 389.63 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexyl]methanol is sourced from PubChem (CID 118729878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).