[(1R,4S)-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)cyclopent-2-en-1-yl]methanol

C16H21NOS — CID 91660355

IUPAC[(1R,4S)-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)cyclopent-2-en-1-yl]methanol
SMILESOC[C@H]1C=C[C@@H](NC2CCCSc3ccccc32)C1
InChIInChI=1S/C16H21NOS/c18-11-12-7-8-13(10-12)17-15-5-3-9-19-16-6-2-1-4-14(15)16/h1-2,4,6-8,12-13,15,17-18H,3,5,9-11H2/t12-,13+,15?/m0/s1
InChIKeyVXUFWFLSMHCTLQ-IKCIUXDWSA-N
MW275.42 g/mol
LogP3.14
Rot. Bonds3

About [(1R,4S)-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)cyclopent-2-en-1-yl]methanol

[(1R,4S)-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)cyclopent-2-en-1-yl]methanol (PubChem CID 91660355) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is [(1R,4S)-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)cyclopent-2-en-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4S)-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)cyclopent-2-en-1-yl]methanol
PubChem CID91660355
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name[(1R,4S)-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)cyclopent-2-en-1-yl]methanol
SMILESOC[C@H]1C=C[C@@H](NC2CCCSc3ccccc32)C1
InChIInChI=1S/C16H21NOS/c18-11-12-7-8-13(10-12)17-15-5-3-9-19-16-6-2-1-4-14(15)16/h1-2,4,6-8,12-13,15,17-18H,3,5,9-11H2/t12-,13+,15?/m0/s1
InChIKeyVXUFWFLSMHCTLQ-IKCIUXDWSA-N
XLogP3.14
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)cyclopent-2-en-1-yl]methanol?
The IUPAC name of [(1R,4S)-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)cyclopent-2-en-1-yl]methanol (CID 91660355) is [(1R,4S)-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)cyclopent-2-en-1-yl]methanol.
What is the SMILES notation for [(1R,4S)-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)cyclopent-2-en-1-yl]methanol?
The canonical SMILES for [(1R,4S)-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)cyclopent-2-en-1-yl]methanol is OC[C@H]1C=C[C@@H](NC2CCCSc3ccccc32)C1.
What is the InChIKey of [(1R,4S)-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)cyclopent-2-en-1-yl]methanol?
The InChIKey is VXUFWFLSMHCTLQ-IKCIUXDWSA-N. The full InChI is InChI=1S/C16H21NOS/c18-11-12-7-8-13(10-12)17-15-5-3-9-19-16-6-2-1-4-14(15)16/h1-2,4,6-8,12-13,15,17-18H,3,5,9-11H2/t12-,13+,15?/m0/s1.
What are the key properties of [(1R,4S)-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)cyclopent-2-en-1-yl]methanol?
[(1R,4S)-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)cyclopent-2-en-1-yl]methanol has a molecular weight of 275.42 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)cyclopent-2-en-1-yl]methanol is sourced from PubChem (CID 91660355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).