2-(3,4,4a,5,10,10a-hexahydroanthracen-2-ylmethylsulfanyl)acetic acid

C17H20O2S — CID 88940325

IUPAC2-(3,4,4a,5,10,10a-hexahydroanthracen-2-ylmethylsulfanyl)acetic acid
SMILESO=C(O)CSCC1=CC2=CC3=CC=CCC3CC2CC1
InChIInChI=1S/C17H20O2S/c18-17(19)11-20-10-12-5-6-15-8-13-3-1-2-4-14(13)9-16(15)7-12/h1-2,4,7,9,13,15H,3,5-6,8,10-11H2,(H,18,19)
InChIKeyLXZNKOWQUSKJAT-UHFFFAOYSA-N
MW288.41 g/mol
LogP3.97
Rot. Bonds4

About 2-(3,4,4a,5,10,10a-hexahydroanthracen-2-ylmethylsulfanyl)acetic acid

2-(3,4,4a,5,10,10a-hexahydroanthracen-2-ylmethylsulfanyl)acetic acid (PubChem CID 88940325) has the molecular formula C17H20O2S and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-(3,4,4a,5,10,10a-hexahydroanthracen-2-ylmethylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(3,4,4a,5,10,10a-hexahydroanthracen-2-ylmethylsulfanyl)acetic acid
PubChem CID88940325
Molecular FormulaC17H20O2S
Molecular Weight288.41 g/mol
Exact Mass288.12
IUPAC Name2-(3,4,4a,5,10,10a-hexahydroanthracen-2-ylmethylsulfanyl)acetic acid
SMILESO=C(O)CSCC1=CC2=CC3=CC=CCC3CC2CC1
InChIInChI=1S/C17H20O2S/c18-17(19)11-20-10-12-5-6-15-8-13-3-1-2-4-14(13)9-16(15)7-12/h1-2,4,7,9,13,15H,3,5-6,8,10-11H2,(H,18,19)
InChIKeyLXZNKOWQUSKJAT-UHFFFAOYSA-N
XLogP3.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,10,10a-hexahydroanthracen-2-ylmethylsulfanyl)acetic acid?
The IUPAC name of 2-(3,4,4a,5,10,10a-hexahydroanthracen-2-ylmethylsulfanyl)acetic acid (CID 88940325) is 2-(3,4,4a,5,10,10a-hexahydroanthracen-2-ylmethylsulfanyl)acetic acid.
What is the SMILES notation for 2-(3,4,4a,5,10,10a-hexahydroanthracen-2-ylmethylsulfanyl)acetic acid?
The canonical SMILES for 2-(3,4,4a,5,10,10a-hexahydroanthracen-2-ylmethylsulfanyl)acetic acid is O=C(O)CSCC1=CC2=CC3=CC=CCC3CC2CC1.
What is the InChIKey of 2-(3,4,4a,5,10,10a-hexahydroanthracen-2-ylmethylsulfanyl)acetic acid?
The InChIKey is LXZNKOWQUSKJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S/c18-17(19)11-20-10-12-5-6-15-8-13-3-1-2-4-14(13)9-16(15)7-12/h1-2,4,7,9,13,15H,3,5-6,8,10-11H2,(H,18,19).
What are the key properties of 2-(3,4,4a,5,10,10a-hexahydroanthracen-2-ylmethylsulfanyl)acetic acid?
2-(3,4,4a,5,10,10a-hexahydroanthracen-2-ylmethylsulfanyl)acetic acid has a molecular weight of 288.41 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,10,10a-hexahydroanthracen-2-ylmethylsulfanyl)acetic acid is sourced from PubChem (CID 88940325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).