6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

C14H18ClNO2S2 — CID 81043114

IUPAC6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCCC1CNC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C14H18ClNO2S2/c15-10-3-4-14-12(8-10)13(5-6-19-14)16-9-11-2-1-7-20(11,17)18/h3-4,8,11,13,16H,1-2,5-7,9H2
InChIKeyLKIUAIGDLIVJGK-UHFFFAOYSA-N
MW331.89 g/mol
LogP3.04
Rot. Bonds3

About 6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 81043114) has the molecular formula C14H18ClNO2S2 and a molecular weight of 331.89 g/mol. Its IUPAC name is 6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID81043114
Molecular FormulaC14H18ClNO2S2
Molecular Weight331.89 g/mol
Exact Mass331.05
IUPAC Name6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCCC1CNC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C14H18ClNO2S2/c15-10-3-4-14-12(8-10)13(5-6-19-14)16-9-11-2-1-7-20(11,17)18/h3-4,8,11,13,16H,1-2,5-7,9H2
InChIKeyLKIUAIGDLIVJGK-UHFFFAOYSA-N
XLogP3.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.89
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine with MolForge

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Related Compounds

6-chloro-N-(thian-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115719910
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
6-chloro-N-(1,1-dioxothian-4-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43723375
6-chloro-N-[(4-methylcyclohexyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 63464061
6-chloro-N-[(2,2-dimethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 114107670
6-chloro-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839
6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-dimethyl-1,3-dihydroinden-1-amine
CID 83066625
6-chloro-N-(cyclohex-3-en-1-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232515
6-chloro-N-[[1-(dimethylamino)cyclopentyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 83108033
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]propanamide
CID 43232911
4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol
CID 43723360

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 81043114) is 6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is O=S1(=O)CCCC1CNC1CCSc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is LKIUAIGDLIVJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S2/c15-10-3-4-14-12(8-10)13(5-6-19-14)16-9-11-2-1-7-20(11,17)18/h3-4,8,11,13,16H,1-2,5-7,9H2.
What are the key properties of 6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 331.89 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 81043114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).