4-[1-(1-benzothiophen-2-yl)cyclopropyl]-3-methylphenol

C18H16OS — CID 141409415

IUPAC4-[1-(1-benzothiophen-2-yl)cyclopropyl]-3-methylphenol
SMILESCc1cc(O)ccc1C1(c2cc3ccccc3s2)CC1
InChIInChI=1S/C18H16OS/c1-12-10-14(19)6-7-15(12)18(8-9-18)17-11-13-4-2-3-5-16(13)20-17/h2-7,10-11,19H,8-9H2,1H3
InChIKeyVKPDAKMKVNSGHF-UHFFFAOYSA-N
MW280.39 g/mol
LogP5.00
Rot. Bonds2

About 4-[1-(1-benzothiophen-2-yl)cyclopropyl]-3-methylphenol

4-[1-(1-benzothiophen-2-yl)cyclopropyl]-3-methylphenol (PubChem CID 141409415) has the molecular formula C18H16OS and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-[1-(1-benzothiophen-2-yl)cyclopropyl]-3-methylphenol.

Molecular Properties

Compound Name4-[1-(1-benzothiophen-2-yl)cyclopropyl]-3-methylphenol
PubChem CID141409415
Molecular FormulaC18H16OS
Molecular Weight280.39 g/mol
Exact Mass280.09
IUPAC Name4-[1-(1-benzothiophen-2-yl)cyclopropyl]-3-methylphenol
SMILESCc1cc(O)ccc1C1(c2cc3ccccc3s2)CC1
InChIInChI=1S/C18H16OS/c1-12-10-14(19)6-7-15(12)18(8-9-18)17-11-13-4-2-3-5-16(13)20-17/h2-7,10-11,19H,8-9H2,1H3
InChIKeyVKPDAKMKVNSGHF-UHFFFAOYSA-N
XLogP5.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-benzothiophen-2-yl)cyclopropyl]-3-methylphenol?
The IUPAC name of 4-[1-(1-benzothiophen-2-yl)cyclopropyl]-3-methylphenol (CID 141409415) is 4-[1-(1-benzothiophen-2-yl)cyclopropyl]-3-methylphenol.
What is the SMILES notation for 4-[1-(1-benzothiophen-2-yl)cyclopropyl]-3-methylphenol?
The canonical SMILES for 4-[1-(1-benzothiophen-2-yl)cyclopropyl]-3-methylphenol is Cc1cc(O)ccc1C1(c2cc3ccccc3s2)CC1.
What is the InChIKey of 4-[1-(1-benzothiophen-2-yl)cyclopropyl]-3-methylphenol?
The InChIKey is VKPDAKMKVNSGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16OS/c1-12-10-14(19)6-7-15(12)18(8-9-18)17-11-13-4-2-3-5-16(13)20-17/h2-7,10-11,19H,8-9H2,1H3.
What are the key properties of 4-[1-(1-benzothiophen-2-yl)cyclopropyl]-3-methylphenol?
4-[1-(1-benzothiophen-2-yl)cyclopropyl]-3-methylphenol has a molecular weight of 280.39 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-benzothiophen-2-yl)cyclopropyl]-3-methylphenol is sourced from PubChem (CID 141409415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).