2-(6-butoxynaphthalen-2-yl)-5-chlorothiophene

C18H17ClOS — CID 139902358

IUPAC2-(6-butoxynaphthalen-2-yl)-5-chlorothiophene
SMILESCCCCOc1ccc2cc(-c3ccc(Cl)s3)ccc2c1
InChIInChI=1S/C18H17ClOS/c1-2-3-10-20-16-7-6-13-11-15(5-4-14(13)12-16)17-8-9-18(19)21-17/h4-9,11-12H,2-3,10H2,1H3
InChIKeyVONHHAWUWCKZDV-UHFFFAOYSA-N
MW316.85 g/mol
LogP6.40
Rot. Bonds5

About 2-(6-butoxynaphthalen-2-yl)-5-chlorothiophene

2-(6-butoxynaphthalen-2-yl)-5-chlorothiophene (PubChem CID 139902358) has the molecular formula C18H17ClOS and a molecular weight of 316.85 g/mol. Its IUPAC name is 2-(6-butoxynaphthalen-2-yl)-5-chlorothiophene.

Molecular Properties

Compound Name2-(6-butoxynaphthalen-2-yl)-5-chlorothiophene
PubChem CID139902358
Molecular FormulaC18H17ClOS
Molecular Weight316.85 g/mol
Exact Mass316.07
IUPAC Name2-(6-butoxynaphthalen-2-yl)-5-chlorothiophene
SMILESCCCCOc1ccc2cc(-c3ccc(Cl)s3)ccc2c1
InChIInChI=1S/C18H17ClOS/c1-2-3-10-20-16-7-6-13-11-15(5-4-14(13)12-16)17-8-9-18(19)21-17/h4-9,11-12H,2-3,10H2,1H3
InChIKeyVONHHAWUWCKZDV-UHFFFAOYSA-N
XLogP6.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.85
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(6-decoxynaphthalen-2-yl)-5-(5-phenylthiophen-2-yl)thiophene
CID 101113264
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
2,6-bis(6-hexoxynaphthalen-2-yl)anthracene
CID 102033937
5-(6-decoxynaphthalen-2-yl)-2-hexyl-1,3-thiazole
CID 23354778
2-butoxy-6-methylnaphthalene
CID 58718847
2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
CID 59027319
4-(6-butoxynaphthalen-2-yl)benzonitrile
CID 13450021
2-chloro-6-propoxynaphthalene
CID 125116367
1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene
CID 102054330
2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene
CID 10863935
2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
CID 59695623
5-bromo-2-(6-decoxynaphthalen-2-yl)pyrimidine
CID 139665367

Frequently Asked Questions

What is the IUPAC name of 2-(6-butoxynaphthalen-2-yl)-5-chlorothiophene?
The IUPAC name of 2-(6-butoxynaphthalen-2-yl)-5-chlorothiophene (CID 139902358) is 2-(6-butoxynaphthalen-2-yl)-5-chlorothiophene.
What is the SMILES notation for 2-(6-butoxynaphthalen-2-yl)-5-chlorothiophene?
The canonical SMILES for 2-(6-butoxynaphthalen-2-yl)-5-chlorothiophene is CCCCOc1ccc2cc(-c3ccc(Cl)s3)ccc2c1.
What is the InChIKey of 2-(6-butoxynaphthalen-2-yl)-5-chlorothiophene?
The InChIKey is VONHHAWUWCKZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClOS/c1-2-3-10-20-16-7-6-13-11-15(5-4-14(13)12-16)17-8-9-18(19)21-17/h4-9,11-12H,2-3,10H2,1H3.
What are the key properties of 2-(6-butoxynaphthalen-2-yl)-5-chlorothiophene?
2-(6-butoxynaphthalen-2-yl)-5-chlorothiophene has a molecular weight of 316.85 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-butoxynaphthalen-2-yl)-5-chlorothiophene is sourced from PubChem (CID 139902358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).