CID 163423796

C16H18ClINOS- — CID 163423796

IUPAC—
SMILESCNCC1OCCc2sc3cc(Cl)c(C4C[I-]C4)cc3c21
InChIInChI=1S/C16H18ClINOS/c1-19-8-13-16-11-4-10(9-6-18-7-9)12(17)5-15(11)21-14(16)2-3-20-13/h4-5,9,13,19H,2-3,6-8H2,1H3/q-1
InChIKeyFLRZZPKUHVNSSV-UHFFFAOYSA-N
MW434.75 g/mol
LogP0.57
Rot. Bonds3

About CID 163423796

CID 163423796 (PubChem CID 163423796) has the molecular formula C16H18ClINOS- and a molecular weight of 434.75 g/mol.

Molecular Properties

Compound NameCID 163423796
PubChem CID163423796
Molecular FormulaC16H18ClINOS-
Molecular Weight434.75 g/mol
Exact Mass433.98
IUPAC Name—
SMILESCNCC1OCCc2sc3cc(Cl)c(C4C[I-]C4)cc3c21
InChIInChI=1S/C16H18ClINOS/c1-19-8-13-16-11-4-10(9-6-18-7-9)12(17)5-15(11)21-14(16)2-3-20-13/h4-5,9,13,19H,2-3,6-8H2,1H3/q-1
InChIKeyFLRZZPKUHVNSSV-UHFFFAOYSA-N
XLogP0.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.75
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-chloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl)methyl]-1-[8-chloro-1-(methylaminomethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-3-yl]methanamine
CID 167232819
ethane;1-(2-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-N-methylmethanamine
CID 142603306
[(1R)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl]methanamine;[(1S)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl]methanamine;3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-ylmethanamine;1-(3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl)-N-methylmethanamine;3,4,6,7,8,9-hexahydro-1H-[1]benzothiolo[3,2-c]pyran-1-ylmethanamine;1-(3,4,6,7,8,9-hexahydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl)-N-methylmethanamine;(8-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl)methanamine;N-methyl-1-(8-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl)methanamine;N-methyl-1-(11-oxa-7-thiatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-yl)methanamine;N-methyl-1-(4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-yl)methanamine;11-oxa-7-thiatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-ylmethanamine;4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-ylmethanamine
CID 167711253
ethane;N-methyl-1-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine
CID 142603267
N-methyl-1-[(1S)-8-methyl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 134208216
1-[(7R)-2-bromo-3-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-methylmethanamine
CID 124566623
1-(6,7-difluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
CID 165409710
1-[(4R)-2-ethyl-4-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]-N-[(3-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)methyl]methanamine
CID 146569227
1-[2-(2,5-dichlorothiophen-3-yl)cyclopropyl]-N-methylmethanamine
CID 131026581
N-methyl-1-[(9S)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine;N-methyl-1-[(9R)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine
CID 167608910
1-[(1R)-7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine
CID 165409737
N-methyl-1-[(1R)-6-pyrimidin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460411

Frequently Asked Questions

What is the IUPAC name of CID 163423796?
The IUPAC name of CID 163423796 (CID 163423796) is not available.
What is the SMILES notation for CID 163423796?
The canonical SMILES for CID 163423796 is CNCC1OCCc2sc3cc(Cl)c(C4C[I-]C4)cc3c21.
What is the InChIKey of CID 163423796?
The InChIKey is FLRZZPKUHVNSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClINOS/c1-19-8-13-16-11-4-10(9-6-18-7-9)12(17)5-15(11)21-14(16)2-3-20-13/h4-5,9,13,19H,2-3,6-8H2,1H3/q-1.
What are the key properties of CID 163423796?
CID 163423796 has a molecular weight of 434.75 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163423796 is sourced from PubChem (CID 163423796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).