1-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile

C18H19NOS — CID 79126337

IUPAC1-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESCc1ccsc1C(C)(O)C1(C#N)CCCc2ccccc21
InChIInChI=1S/C18H19NOS/c1-13-9-11-21-16(13)17(2,20)18(12-19)10-5-7-14-6-3-4-8-15(14)18/h3-4,6,8-9,11,20H,5,7,10H2,1-2H3
InChIKeyBLCPDXWMAXJRSY-UHFFFAOYSA-N
MW297.42 g/mol
LogP4.06
Rot. Bonds2

About 1-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile

1-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile (PubChem CID 79126337) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile.

Molecular Properties

Compound Name1-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
PubChem CID79126337
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name1-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESCc1ccsc1C(C)(O)C1(C#N)CCCc2ccccc21
InChIInChI=1S/C18H19NOS/c1-13-9-11-21-16(13)17(2,20)18(12-19)10-5-7-14-6-3-4-8-15(14)18/h3-4,6,8-9,11,20H,5,7,10H2,1-2H3
InChIKeyBLCPDXWMAXJRSY-UHFFFAOYSA-N
XLogP4.06
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The IUPAC name of 1-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile (CID 79126337) is 1-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile.
What is the SMILES notation for 1-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The canonical SMILES for 1-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile is Cc1ccsc1C(C)(O)C1(C#N)CCCc2ccccc21.
What is the InChIKey of 1-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The InChIKey is BLCPDXWMAXJRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c1-13-9-11-21-16(13)17(2,20)18(12-19)10-5-7-14-6-3-4-8-15(14)18/h3-4,6,8-9,11,20H,5,7,10H2,1-2H3.
What are the key properties of 1-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
1-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile has a molecular weight of 297.42 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile is sourced from PubChem (CID 79126337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).