S-tert-butyl 4-hydroxy-4-(3-methoxyphenyl)azepane-1-carbothioate

C18H27NO3S — CID 144525750

IUPACS-tert-butyl 4-hydroxy-4-(3-methoxyphenyl)azepane-1-carbothioate
SMILESCOc1cccc(C2(O)CCCN(C(=O)SC(C)(C)C)CC2)c1
InChIInChI=1S/C18H27NO3S/c1-17(2,3)23-16(20)19-11-6-9-18(21,10-12-19)14-7-5-8-15(13-14)22-4/h5,7-8,13,21H,6,9-12H2,1-4H3
InChIKeyMTOMZVSYURPPCM-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.02
Rot. Bonds2

About S-tert-butyl 4-hydroxy-4-(3-methoxyphenyl)azepane-1-carbothioate

S-tert-butyl 4-hydroxy-4-(3-methoxyphenyl)azepane-1-carbothioate (PubChem CID 144525750) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is S-tert-butyl 4-hydroxy-4-(3-methoxyphenyl)azepane-1-carbothioate.

Molecular Properties

Compound NameS-tert-butyl 4-hydroxy-4-(3-methoxyphenyl)azepane-1-carbothioate
PubChem CID144525750
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC NameS-tert-butyl 4-hydroxy-4-(3-methoxyphenyl)azepane-1-carbothioate
SMILESCOc1cccc(C2(O)CCCN(C(=O)SC(C)(C)C)CC2)c1
InChIInChI=1S/C18H27NO3S/c1-17(2,3)23-16(20)19-11-6-9-18(21,10-12-19)14-7-5-8-15(13-14)22-4/h5,7-8,13,21H,6,9-12H2,1-4H3
InChIKeyMTOMZVSYURPPCM-UHFFFAOYSA-N
XLogP4.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-tert-butyl 4-hydroxy-4-(3-methoxyphenyl)azepane-1-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 1446395
1-[3-hydroxy-3-(3-methoxyphenyl)piperidin-1-yl]-2,2-diphenylethanone
CID 11632745
(4-chloro-3-nitrophenyl)-[3-hydroxy-3-(3-methoxyphenyl)piperidin-1-yl]methanone
CID 11646803
4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carboxylic acid
CID 23149910
1-(3-methoxyphenyl)-3-methylcyclohexan-1-ol
CID 60794651
1-(2,2-diphenylethyl)-3-(3-methoxyphenyl)piperidin-3-ol
CID 11560902
4-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)piperidin-4-ol
CID 1446411
1-[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 10251351
tert-butyl 3-hydroxy-3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958418
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772
4-(3-cyclopropyloxyphenyl)-1-methylazepan-4-ol
CID 114520909
tert-butyl 4-(3-aminophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66712303

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 4-hydroxy-4-(3-methoxyphenyl)azepane-1-carbothioate?
The IUPAC name of S-tert-butyl 4-hydroxy-4-(3-methoxyphenyl)azepane-1-carbothioate (CID 144525750) is S-tert-butyl 4-hydroxy-4-(3-methoxyphenyl)azepane-1-carbothioate.
What is the SMILES notation for S-tert-butyl 4-hydroxy-4-(3-methoxyphenyl)azepane-1-carbothioate?
The canonical SMILES for S-tert-butyl 4-hydroxy-4-(3-methoxyphenyl)azepane-1-carbothioate is COc1cccc(C2(O)CCCN(C(=O)SC(C)(C)C)CC2)c1.
What is the InChIKey of S-tert-butyl 4-hydroxy-4-(3-methoxyphenyl)azepane-1-carbothioate?
The InChIKey is MTOMZVSYURPPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-17(2,3)23-16(20)19-11-6-9-18(21,10-12-19)14-7-5-8-15(13-14)22-4/h5,7-8,13,21H,6,9-12H2,1-4H3.
What are the key properties of S-tert-butyl 4-hydroxy-4-(3-methoxyphenyl)azepane-1-carbothioate?
S-tert-butyl 4-hydroxy-4-(3-methoxyphenyl)azepane-1-carbothioate has a molecular weight of 337.49 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 4-hydroxy-4-(3-methoxyphenyl)azepane-1-carbothioate is sourced from PubChem (CID 144525750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).