[4-[(4S)-4-amino-5-sulfanylpentoxy]phenyl]-phenylmethanone

C18H21NO2S — CID 87877068

IUPAC[4-[(4S)-4-amino-5-sulfanylpentoxy]phenyl]-phenylmethanone
SMILESN[C@H](CS)CCCOc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H21NO2S/c19-16(13-22)7-4-12-21-17-10-8-15(9-11-17)18(20)14-5-2-1-3-6-14/h1-3,5-6,8-11,16,22H,4,7,12-13,19H2/t16-/m0/s1
InChIKeyKVUMCCUNYMATMB-INIZCTEOSA-N
MW315.44 g/mol
LogP3.33
Rot. Bonds8

About [4-[(4S)-4-amino-5-sulfanylpentoxy]phenyl]-phenylmethanone

[4-[(4S)-4-amino-5-sulfanylpentoxy]phenyl]-phenylmethanone (PubChem CID 87877068) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is [4-[(4S)-4-amino-5-sulfanylpentoxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(4S)-4-amino-5-sulfanylpentoxy]phenyl]-phenylmethanone
PubChem CID87877068
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name[4-[(4S)-4-amino-5-sulfanylpentoxy]phenyl]-phenylmethanone
SMILESN[C@H](CS)CCCOc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H21NO2S/c19-16(13-22)7-4-12-21-17-10-8-15(9-11-17)18(20)14-5-2-1-3-6-14/h1-3,5-6,8-11,16,22H,4,7,12-13,19H2/t16-/m0/s1
InChIKeyKVUMCCUNYMATMB-INIZCTEOSA-N
XLogP3.33
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [4-[(4S)-4-amino-5-sulfanylpentoxy]phenyl]-phenylmethanone 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

[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
(2R)-2-amino-7-phenoxyheptane-1-thiol
CID 87875923
2-amino-6-phenoxyhexane-1-thiol;hydrochloride
CID 10220869
(2S)-2-amino-6-phenoxyhexane-1-thiol;hydrochloride
CID 87876325
[4-(2-aminooxyethoxy)phenyl]-phenylmethanone
CID 122389379
11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate
CID 153483732
[4-[9-(dimethylamino)nonoxy]phenyl]-phenylmethanone
CID 19760990
12-(4-benzoylphenoxy)dodecylphosphonic acid
CID 86002204
N-[4-[(5S)-5-amino-6-sulfanylhexoxy]phenyl]acetamide
CID 87875819
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
[4-(12-anilinododecoxy)phenyl]-phenylmethanone
CID 15398969
N-[4-(5-amino-6-sulfanylhexoxy)phenyl]acetamide;hydrochloride
CID 18458162

Frequently Asked Questions

What is the IUPAC name of [4-[(4S)-4-amino-5-sulfanylpentoxy]phenyl]-phenylmethanone?
The IUPAC name of [4-[(4S)-4-amino-5-sulfanylpentoxy]phenyl]-phenylmethanone (CID 87877068) is [4-[(4S)-4-amino-5-sulfanylpentoxy]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[(4S)-4-amino-5-sulfanylpentoxy]phenyl]-phenylmethanone?
The canonical SMILES for [4-[(4S)-4-amino-5-sulfanylpentoxy]phenyl]-phenylmethanone is N[C@H](CS)CCCOc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(4S)-4-amino-5-sulfanylpentoxy]phenyl]-phenylmethanone?
The InChIKey is KVUMCCUNYMATMB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21NO2S/c19-16(13-22)7-4-12-21-17-10-8-15(9-11-17)18(20)14-5-2-1-3-6-14/h1-3,5-6,8-11,16,22H,4,7,12-13,19H2/t16-/m0/s1.
What are the key properties of [4-[(4S)-4-amino-5-sulfanylpentoxy]phenyl]-phenylmethanone?
[4-[(4S)-4-amino-5-sulfanylpentoxy]phenyl]-phenylmethanone has a molecular weight of 315.44 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4S)-4-amino-5-sulfanylpentoxy]phenyl]-phenylmethanone is sourced from PubChem (CID 87877068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).