6-chloro-N-(1,1-dioxothian-4-yl)-3,4-dihydro-2H-thiochromen-4-amine

C14H18ClNO2S2 — CID 43723375

IUPAC6-chloro-N-(1,1-dioxothian-4-yl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NC2CCSc3ccc(Cl)cc32)CC1
InChIInChI=1S/C14H18ClNO2S2/c15-10-1-2-14-12(9-10)13(3-6-19-14)16-11-4-7-20(17,18)8-5-11/h1-2,9,11,13,16H,3-8H2
InChIKeyMHLGVGZJUOGIAV-UHFFFAOYSA-N
MW331.89 g/mol
LogP3.04
Rot. Bonds2

About 6-chloro-N-(1,1-dioxothian-4-yl)-3,4-dihydro-2H-thiochromen-4-amine

6-chloro-N-(1,1-dioxothian-4-yl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43723375) has the molecular formula C14H18ClNO2S2 and a molecular weight of 331.89 g/mol. Its IUPAC name is 6-chloro-N-(1,1-dioxothian-4-yl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-(1,1-dioxothian-4-yl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43723375
Molecular FormulaC14H18ClNO2S2
Molecular Weight331.89 g/mol
Exact Mass331.05
IUPAC Name6-chloro-N-(1,1-dioxothian-4-yl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NC2CCSc3ccc(Cl)cc32)CC1
InChIInChI=1S/C14H18ClNO2S2/c15-10-1-2-14-12(9-10)13(3-6-19-14)16-11-4-7-20(17,18)8-5-11/h1-2,9,11,13,16H,3-8H2
InChIKeyMHLGVGZJUOGIAV-UHFFFAOYSA-N
XLogP3.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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

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Related Compounds

6-chloro-N-(4-methylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232535
6-chloro-N-(3,5-dimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 64751758
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyrrolidin-3-amine
CID 79730659
6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 81043114
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
5-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-methylpiperidin-2-one
CID 64654307
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2,2,2-trifluoroacetamide
CID 62492313
[2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]cyclopentyl]methanol
CID 103786082
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propane-2-sulfonamide
CID 47371964
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43783441
5-[(7-chloro-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)amino]piperidin-2-one
CID 75469022
6-chloro-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1,1-dioxothian-4-yl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-chloro-N-(1,1-dioxothian-4-yl)-3,4-dihydro-2H-thiochromen-4-amine (CID 43723375) is 6-chloro-N-(1,1-dioxothian-4-yl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-chloro-N-(1,1-dioxothian-4-yl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-chloro-N-(1,1-dioxothian-4-yl)-3,4-dihydro-2H-thiochromen-4-amine is O=S1(=O)CCC(NC2CCSc3ccc(Cl)cc32)CC1.
What is the InChIKey of 6-chloro-N-(1,1-dioxothian-4-yl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is MHLGVGZJUOGIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S2/c15-10-1-2-14-12(9-10)13(3-6-19-14)16-11-4-7-20(17,18)8-5-11/h1-2,9,11,13,16H,3-8H2.
What are the key properties of 6-chloro-N-(1,1-dioxothian-4-yl)-3,4-dihydro-2H-thiochromen-4-amine?
6-chloro-N-(1,1-dioxothian-4-yl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 331.89 g/mol, XLogP of 3.04, 2 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-dioxothian-4-yl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43723375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).