[(1R,4S)-4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]cyclopent-2-en-1-yl]methanol

C15H18ClNOS — CID 99821461

IUPAC[(1R,4S)-4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]cyclopent-2-en-1-yl]methanol
SMILESOC[C@H]1C=C[C@@H](N[C@@H]2CCSc3ccc(Cl)cc32)C1
InChIInChI=1S/C15H18ClNOS/c16-11-2-4-15-13(8-11)14(5-6-19-15)17-12-3-1-10(7-12)9-18/h1-4,8,10,12,14,17-18H,5-7,9H2/t10-,12+,14+/m0/s1
InChIKeyPRXUGYOXYCNHSL-ZKYQVNSYSA-N
MW295.83 g/mol
LogP3.40
Rot. Bonds3

About [(1R,4S)-4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]cyclopent-2-en-1-yl]methanol

[(1R,4S)-4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]cyclopent-2-en-1-yl]methanol (PubChem CID 99821461) has the molecular formula C15H18ClNOS and a molecular weight of 295.83 g/mol. Its IUPAC name is [(1R,4S)-4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]cyclopent-2-en-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4S)-4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]cyclopent-2-en-1-yl]methanol
PubChem CID99821461
Molecular FormulaC15H18ClNOS
Molecular Weight295.83 g/mol
Exact Mass295.08
IUPAC Name[(1R,4S)-4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]cyclopent-2-en-1-yl]methanol
SMILESOC[C@H]1C=C[C@@H](N[C@@H]2CCSc3ccc(Cl)cc32)C1
InChIInChI=1S/C15H18ClNOS/c16-11-2-4-15-13(8-11)14(5-6-19-15)17-12-3-1-10(7-12)9-18/h1-4,8,10,12,14,17-18H,5-7,9H2/t10-,12+,14+/m0/s1
InChIKeyPRXUGYOXYCNHSL-ZKYQVNSYSA-N
XLogP3.40
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.83
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(1R,4S)-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)cyclopent-2-en-1-yl]methanol
CID 91660355
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CID 103786082
6-chloro-N-(3,5-dimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 64751758
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
6-chloro-N-(4-methylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232535
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,5-trimethylpiperidin-4-amine
CID 43723369
6-chloro-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyrrolidin-3-amine
CID 79730659
6-chloro-N-(1,1-dioxothian-4-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43723375
4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol
CID 43723360
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylurea
CID 83111726
9-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120984131

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]cyclopent-2-en-1-yl]methanol?
The IUPAC name of [(1R,4S)-4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]cyclopent-2-en-1-yl]methanol (CID 99821461) is [(1R,4S)-4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]cyclopent-2-en-1-yl]methanol.
What is the SMILES notation for [(1R,4S)-4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]cyclopent-2-en-1-yl]methanol?
The canonical SMILES for [(1R,4S)-4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]cyclopent-2-en-1-yl]methanol is OC[C@H]1C=C[C@@H](N[C@@H]2CCSc3ccc(Cl)cc32)C1.
What is the InChIKey of [(1R,4S)-4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]cyclopent-2-en-1-yl]methanol?
The InChIKey is PRXUGYOXYCNHSL-ZKYQVNSYSA-N. The full InChI is InChI=1S/C15H18ClNOS/c16-11-2-4-15-13(8-11)14(5-6-19-15)17-12-3-1-10(7-12)9-18/h1-4,8,10,12,14,17-18H,5-7,9H2/t10-,12+,14+/m0/s1.
What are the key properties of [(1R,4S)-4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]cyclopent-2-en-1-yl]methanol?
[(1R,4S)-4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]cyclopent-2-en-1-yl]methanol has a molecular weight of 295.83 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]cyclopent-2-en-1-yl]methanol is sourced from PubChem (CID 99821461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).