2-(thiepan-4-yl)acetic acid

C8H14O2S — CID 82411341

IUPAC2-(thiepan-4-yl)acetic acid
SMILESO=C(O)CC1CCCSCC1
InChIInChI=1S/C8H14O2S/c9-8(10)6-7-2-1-4-11-5-3-7/h7H,1-6H2,(H,9,10)
InChIKeyXIDAJBRWRJMNKH-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.99
Rot. Bonds2

About 2-(thiepan-4-yl)acetic acid

2-(thiepan-4-yl)acetic acid (PubChem CID 82411341) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 2-(thiepan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(thiepan-4-yl)acetic acid
PubChem CID82411341
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name2-(thiepan-4-yl)acetic acid
SMILESO=C(O)CC1CCCSCC1
InChIInChI=1S/C8H14O2S/c9-8(10)6-7-2-1-4-11-5-3-7/h7H,1-6H2,(H,9,10)
InChIKeyXIDAJBRWRJMNKH-UHFFFAOYSA-N
XLogP1.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Thian-3-yl)acetic acid
CID 82415531
2-(Acetylsulfanyl)-4-methylpentanoic acid
CID 14505483
5-Fluorothiepane-4-carboxylic acid
CID 84767634
2-(4-Fluorothian-3-yl)acetic acid
CID 84767636
5,5-Difluorothiepane-4-carboxylic acid
CID 84773907
2-(5,5-Difluorothiepan-4-yl)acetic acid
CID 84781199
3-(4-Fluorothiolan-3-yl)propanoic acid
CID 105437505
3-Fluoro-3-(thiolan-3-yl)propanoic acid
CID 105437507
2-Fluoro-3-(thiolan-3-yl)propanoic acid
CID 105437508
2-Fluoro-2-(thian-3-yl)acetic acid
CID 105437510
2-Fluoro-2-methyl-3-(thiolan-3-yl)propanoic acid
CID 105446124
3-(3-Fluorothian-4-yl)propanoic acid
CID 105446125

Frequently Asked Questions

What is the IUPAC name of 2-(thiepan-4-yl)acetic acid?
The IUPAC name of 2-(thiepan-4-yl)acetic acid (CID 82411341) is 2-(thiepan-4-yl)acetic acid.
What is the SMILES notation for 2-(thiepan-4-yl)acetic acid?
The canonical SMILES for 2-(thiepan-4-yl)acetic acid is O=C(O)CC1CCCSCC1.
What is the InChIKey of 2-(thiepan-4-yl)acetic acid?
The InChIKey is XIDAJBRWRJMNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c9-8(10)6-7-2-1-4-11-5-3-7/h7H,1-6H2,(H,9,10).
What are the key properties of 2-(thiepan-4-yl)acetic acid?
2-(thiepan-4-yl)acetic acid has a molecular weight of 174.26 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiepan-4-yl)acetic acid is sourced from PubChem (CID 82411341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).