(4S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylazepan-4-ol

C15H21NO2S — CID 99930521

IUPAC(4S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylazepan-4-ol
SMILESC[C@]1(O)CCCN(Cc2ccc(C#CCO)s2)CC1
InChIInChI=1S/C15H21NO2S/c1-15(18)7-3-9-16(10-8-15)12-14-6-5-13(19-14)4-2-11-17/h5-6,17-18H,3,7-12H2,1H3/t15-/m0/s1
InChIKeyMNDOMMSWXATMBO-HNNXBMFYSA-N
MW279.41 g/mol
LogP1.83
Rot. Bonds2

About (4S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylazepan-4-ol

(4S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylazepan-4-ol (PubChem CID 99930521) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is (4S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name(4S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylazepan-4-ol
PubChem CID99930521
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name(4S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylazepan-4-ol
SMILESC[C@]1(O)CCCN(Cc2ccc(C#CCO)s2)CC1
InChIInChI=1S/C15H21NO2S/c1-15(18)7-3-9-16(10-8-15)12-14-6-5-13(19-14)4-2-11-17/h5-6,17-18H,3,7-12H2,1H3/t15-/m0/s1
InChIKeyMNDOMMSWXATMBO-HNNXBMFYSA-N
XLogP1.83
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylazepan-4-ol?
The IUPAC name of (4S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylazepan-4-ol (CID 99930521) is (4S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylazepan-4-ol.
What is the SMILES notation for (4S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylazepan-4-ol?
The canonical SMILES for (4S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylazepan-4-ol is C[C@]1(O)CCCN(Cc2ccc(C#CCO)s2)CC1.
What is the InChIKey of (4S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylazepan-4-ol?
The InChIKey is MNDOMMSWXATMBO-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-15(18)7-3-9-16(10-8-15)12-14-6-5-13(19-14)4-2-11-17/h5-6,17-18H,3,7-12H2,1H3/t15-/m0/s1.
What are the key properties of (4S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylazepan-4-ol?
(4S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylazepan-4-ol has a molecular weight of 279.41 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylazepan-4-ol is sourced from PubChem (CID 99930521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).