2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid

C11H19NO3S2 — CID 107453679

IUPAC2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid
SMILESCC1(C)CCN(C(=O)CSCC(=O)O)CCS1
InChIInChI=1S/C11H19NO3S2/c1-11(2)3-4-12(5-6-17-11)9(13)7-16-8-10(14)15/h3-8H2,1-2H3,(H,14,15)
InChIKeyCLVWSEWYFVTRBY-UHFFFAOYSA-N
MW277.41 g/mol
LogP1.55
Rot. Bonds4

About 2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid

2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid (PubChem CID 107453679) has the molecular formula C11H19NO3S2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid
PubChem CID107453679
Molecular FormulaC11H19NO3S2
Molecular Weight277.41 g/mol
Exact Mass277.08
IUPAC Name2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid
SMILESCC1(C)CCN(C(=O)CSCC(=O)O)CCS1
InChIInChI=1S/C11H19NO3S2/c1-11(2)3-4-12(5-6-17-11)9(13)7-16-8-10(14)15/h3-8H2,1-2H3,(H,14,15)
InChIKeyCLVWSEWYFVTRBY-UHFFFAOYSA-N
XLogP1.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107453818
1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione
CID 107454936
2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid
CID 107457557
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone
CID 107300809
2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-ethylamino]acetic acid
CID 107457328
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 107300674
(2S)-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]butanedioic acid
CID 107457572
2-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]sulfanylacetic acid
CID 102743099
3-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4,4-dimethylpentanoic acid
CID 107457525
2-[cyclopropylmethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid
CID 107457391
4-(2,2-dimethylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 115910476
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid
CID 107457872

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid (CID 107453679) is 2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid is CC1(C)CCN(C(=O)CSCC(=O)O)CCS1.
What is the InChIKey of 2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is CLVWSEWYFVTRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S2/c1-11(2)3-4-12(5-6-17-11)9(13)7-16-8-10(14)15/h3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid?
2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 277.41 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 107453679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).