N-(1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]oxepin-1-ylmethyl)ethanamine

C15H19NOS — CID 142603203

IUPACN-(1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]oxepin-1-ylmethyl)ethanamine
SMILESCCNCC1OCCCc2c1sc1ccccc21
InChIInChI=1S/C15H19NOS/c1-2-16-10-13-15-12(7-5-9-17-13)11-6-3-4-8-14(11)18-15/h3-4,6,8,13,16H,2,5,7,9-10H2,1H3
InChIKeyRNMJKHZGMOHTDS-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.51
Rot. Bonds3

About N-(1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]oxepin-1-ylmethyl)ethanamine

N-(1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]oxepin-1-ylmethyl)ethanamine (PubChem CID 142603203) has the molecular formula C15H19NOS and a molecular weight of 261.39 g/mol. Its IUPAC name is N-(1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]oxepin-1-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-(1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]oxepin-1-ylmethyl)ethanamine
PubChem CID142603203
Molecular FormulaC15H19NOS
Molecular Weight261.39 g/mol
Exact Mass261.12
IUPAC NameN-(1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]oxepin-1-ylmethyl)ethanamine
SMILESCCNCC1OCCCc2c1sc1ccccc21
InChIInChI=1S/C15H19NOS/c1-2-16-10-13-15-12(7-5-9-17-13)11-6-3-4-8-14(11)18-15/h3-4,6,8,13,16H,2,5,7,9-10H2,1H3
InChIKeyRNMJKHZGMOHTDS-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-1,2,3,4-tetrahydrodibenzothiophen-4-amine
CID 81453544
N-[(2-naphthalen-1-yloxan-3-yl)methyl]ethanamine
CID 79365816
3,4-dimethyl-1,2,3,4-tetrahydrodibenzothiophene
CID 154947836
5-chloro-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]oxepine
CID 114287059
(1S)-1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine
CID 821826
1-(3-methyl-1-benzothiophen-2-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 43765466
N-[[2-(2-methylphenyl)oxan-3-yl]methyl]ethanamine
CID 79364725
bromoethane;bis(dibenzofuran);N,N-diethylethanamine;ethane;N-ethylethanamine
CID 160857002
N-(1-benzothiophen-3-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 55023246
3-[[2-(oxolan-2-yl)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103242475
4-methyl-2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepine
CID 164872463
[(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

Frequently Asked Questions

What is the IUPAC name of N-(1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]oxepin-1-ylmethyl)ethanamine?
The IUPAC name of N-(1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]oxepin-1-ylmethyl)ethanamine (CID 142603203) is N-(1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]oxepin-1-ylmethyl)ethanamine.
What is the SMILES notation for N-(1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]oxepin-1-ylmethyl)ethanamine?
The canonical SMILES for N-(1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]oxepin-1-ylmethyl)ethanamine is CCNCC1OCCCc2c1sc1ccccc21.
What is the InChIKey of N-(1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]oxepin-1-ylmethyl)ethanamine?
The InChIKey is RNMJKHZGMOHTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NOS/c1-2-16-10-13-15-12(7-5-9-17-13)11-6-3-4-8-14(11)18-15/h3-4,6,8,13,16H,2,5,7,9-10H2,1H3.
What are the key properties of N-(1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]oxepin-1-ylmethyl)ethanamine?
N-(1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]oxepin-1-ylmethyl)ethanamine has a molecular weight of 261.39 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]oxepin-1-ylmethyl)ethanamine is sourced from PubChem (CID 142603203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).