1-[(4aS,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-chloroethanone

C14H12ClNOS — CID 736382

IUPAC1-[(4aS,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-chloroethanone
SMILESO=C(CCl)N1c2ccccc2S[C@H]2C=CC=C[C@@H]21
InChIInChI=1S/C14H12ClNOS/c15-9-14(17)16-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)16/h1-8,10,12H,9H2/t10-,12-/m0/s1
InChIKeyMJWFQSVXOXKRRF-JQWIXIFHSA-N
MW277.78 g/mol
LogP3.23
Rot. Bonds1

About 1-[(4aS,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-chloroethanone

1-[(4aS,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-chloroethanone (PubChem CID 736382) has the molecular formula C14H12ClNOS and a molecular weight of 277.78 g/mol. Its IUPAC name is 1-[(4aS,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[(4aS,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-chloroethanone
PubChem CID736382
Molecular FormulaC14H12ClNOS
Molecular Weight277.78 g/mol
Exact Mass277.03
IUPAC Name1-[(4aS,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-chloroethanone
SMILESO=C(CCl)N1c2ccccc2S[C@H]2C=CC=C[C@@H]21
InChIInChI=1S/C14H12ClNOS/c15-9-14(17)16-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)16/h1-8,10,12H,9H2/t10-,12-/m0/s1
InChIKeyMJWFQSVXOXKRRF-JQWIXIFHSA-N
XLogP3.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4aS,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2235065
3-(4a,10a-dihydrophenothiazin-10-yl)propanoic acid
CID 59928109
1-[2-[(4aR,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]-5-fluoro-6-methylsulfanylpyrimidin-2-one
CID 1257410
10-phenyl-4a,10a-dihydrophenothiazine
CID 148719639
ethyl 2-[2-[(4aR,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate
CID 2238950
1-(4a,10a-dihydrophenothiazin-10-yl)-N,N-dimethylpropan-2-amine;oxalic acid
CID 174754364
ethyl N-[(4aS,10aS)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate
CID 51643934
ethyl N-[(4aR,10aR)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate
CID 51643935
ethyl 4-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-3-oxobutanoate
CID 19318495
N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299868
N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299860
ethyl 2-chloro-4a,10a-dihydrophenothiazine-10-carboxylate
CID 24947858

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-chloroethanone?
The IUPAC name of 1-[(4aS,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-chloroethanone (CID 736382) is 1-[(4aS,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-chloroethanone.
What is the SMILES notation for 1-[(4aS,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-chloroethanone?
The canonical SMILES for 1-[(4aS,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-chloroethanone is O=C(CCl)N1c2ccccc2S[C@H]2C=CC=C[C@@H]21.
What is the InChIKey of 1-[(4aS,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-chloroethanone?
The InChIKey is MJWFQSVXOXKRRF-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H12ClNOS/c15-9-14(17)16-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)16/h1-8,10,12H,9H2/t10-,12-/m0/s1.
What are the key properties of 1-[(4aS,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-chloroethanone?
1-[(4aS,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-chloroethanone has a molecular weight of 277.78 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-chloroethanone is sourced from PubChem (CID 736382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).