[1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-4-methylcyclohexyl]methanol

C17H25NOS — CID 79220776

IUPAC[1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-4-methylcyclohexyl]methanol
SMILESCC1CCC(CO)(NCC2CSc3ccccc32)CC1
InChIInChI=1S/C17H25NOS/c1-13-6-8-17(12-19,9-7-13)18-10-14-11-20-16-5-3-2-4-15(14)16/h2-5,13-14,18-19H,6-12H2,1H3
InChIKeyNVMQRPJJDFHANT-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.41
Rot. Bonds4

About [1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-4-methylcyclohexyl]methanol

[1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-4-methylcyclohexyl]methanol (PubChem CID 79220776) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is [1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-4-methylcyclohexyl]methanol.

Molecular Properties

Compound Name[1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-4-methylcyclohexyl]methanol
PubChem CID79220776
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name[1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-4-methylcyclohexyl]methanol
SMILESCC1CCC(CO)(NCC2CSc3ccccc32)CC1
InChIInChI=1S/C17H25NOS/c1-13-6-8-17(12-19,9-7-13)18-10-14-11-20-16-5-3-2-4-15(14)16/h2-5,13-14,18-19H,6-12H2,1H3
InChIKeyNVMQRPJJDFHANT-UHFFFAOYSA-N
XLogP3.41
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-4-methylcyclohexyl]methanol?
The IUPAC name of [1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-4-methylcyclohexyl]methanol (CID 79220776) is [1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-4-methylcyclohexyl]methanol.
What is the SMILES notation for [1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-4-methylcyclohexyl]methanol?
The canonical SMILES for [1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-4-methylcyclohexyl]methanol is CC1CCC(CO)(NCC2CSc3ccccc32)CC1.
What is the InChIKey of [1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-4-methylcyclohexyl]methanol?
The InChIKey is NVMQRPJJDFHANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-13-6-8-17(12-19,9-7-13)18-10-14-11-20-16-5-3-2-4-15(14)16/h2-5,13-14,18-19H,6-12H2,1H3.
What are the key properties of [1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-4-methylcyclohexyl]methanol?
[1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-4-methylcyclohexyl]methanol has a molecular weight of 291.46 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-4-methylcyclohexyl]methanol is sourced from PubChem (CID 79220776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).