1-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile

C18H19NOS — CID 79125840

IUPAC1-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESCc1cc(C(O)C2(C#N)CCCc3ccccc32)c(C)s1
InChIInChI=1S/C18H19NOS/c1-12-10-15(13(2)21-12)17(20)18(11-19)9-5-7-14-6-3-4-8-16(14)18/h3-4,6,8,10,17,20H,5,7,9H2,1-2H3
InChIKeyAQFIGJVJRVXSFW-UHFFFAOYSA-N
MW297.42 g/mol
LogP4.20
Rot. Bonds2

About 1-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile

1-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile (PubChem CID 79125840) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile.

Molecular Properties

Compound Name1-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
PubChem CID79125840
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name1-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESCc1cc(C(O)C2(C#N)CCCc3ccccc32)c(C)s1
InChIInChI=1S/C18H19NOS/c1-12-10-15(13(2)21-12)17(20)18(11-19)9-5-7-14-6-3-4-8-16(14)18/h3-4,6,8,10,17,20H,5,7,9H2,1-2H3
InChIKeyAQFIGJVJRVXSFW-UHFFFAOYSA-N
XLogP4.20
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 ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The IUPAC name of 1-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile (CID 79125840) is 1-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile.
What is the SMILES notation for 1-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The canonical SMILES for 1-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile is Cc1cc(C(O)C2(C#N)CCCc3ccccc32)c(C)s1.
What is the InChIKey of 1-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The InChIKey is AQFIGJVJRVXSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c1-12-10-15(13(2)21-12)17(20)18(11-19)9-5-7-14-6-3-4-8-16(14)18/h3-4,6,8,10,17,20H,5,7,9H2,1-2H3.
What are the key properties of 1-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
1-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile has a molecular weight of 297.42 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile is sourced from PubChem (CID 79125840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).