3-[2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylsulfanyl]propan-1-ol

C14H20ClNOS2 — CID 103781944

IUPAC3-[2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C14H20ClNOS2/c15-11-2-3-14-12(10-11)13(4-8-19-14)16-5-9-18-7-1-6-17/h2-3,10,13,16-17H,1,4-9H2
InChIKeyGVGNSUFGSTVSNL-UHFFFAOYSA-N
MW317.91 g/mol
LogP3.58
Rot. Bonds7

About 3-[2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylsulfanyl]propan-1-ol

3-[2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylsulfanyl]propan-1-ol (PubChem CID 103781944) has the molecular formula C14H20ClNOS2 and a molecular weight of 317.91 g/mol. Its IUPAC name is 3-[2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylsulfanyl]propan-1-ol
PubChem CID103781944
Molecular FormulaC14H20ClNOS2
Molecular Weight317.91 g/mol
Exact Mass317.07
IUPAC Name3-[2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C14H20ClNOS2/c15-11-2-3-14-12(10-11)13(4-8-19-14)16-5-9-18-7-1-6-17/h2-3,10,13,16-17H,1,4-9H2
InChIKeyGVGNSUFGSTVSNL-UHFFFAOYSA-N
XLogP3.58
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.91
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylsulfanyl]propan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839
6-chloro-N-(3-cyclopentylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 106008850
3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanamide
CID 43232911
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylurea
CID 83111726
6-chloro-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232508
4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methylbutan-1-ol
CID 66091972
6-chloro-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43771391
4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol
CID 43723360
3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide
CID 115709094
1-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]cyclopentan-1-ol
CID 65105744
3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N,N-diethylpropanamide
CID 60925842

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylsulfanyl]propan-1-ol (CID 103781944) is 3-[2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylsulfanyl]propan-1-ol is OCCCSCCNC1CCSc2ccc(Cl)cc21.
What is the InChIKey of 3-[2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylsulfanyl]propan-1-ol?
The InChIKey is GVGNSUFGSTVSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNOS2/c15-11-2-3-14-12(10-11)13(4-8-19-14)16-5-9-18-7-1-6-17/h2-3,10,13,16-17H,1,4-9H2.
What are the key properties of 3-[2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylsulfanyl]propan-1-ol?
3-[2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylsulfanyl]propan-1-ol has a molecular weight of 317.91 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 103781944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).