3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine

C17H19NOS — CID 12734133

IUPAC3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine
SMILESCc1ccc2c(c1)C(SCCCN)c1ccccc1O2
InChIInChI=1S/C17H19NOS/c1-12-7-8-16-14(11-12)17(20-10-4-9-18)13-5-2-3-6-15(13)19-16/h2-3,5-8,11,17H,4,9-10,18H2,1H3
InChIKeyXUAABQZDMWDXRE-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.27
Rot. Bonds4

About 3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine

3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine (PubChem CID 12734133) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine
PubChem CID12734133
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine
SMILESCc1ccc2c(c1)C(SCCCN)c1ccccc1O2
InChIInChI=1S/C17H19NOS/c1-12-7-8-16-14(11-12)17(20-10-4-9-18)13-5-2-3-6-15(13)19-16/h2-3,5-8,11,17H,4,9-10,18H2,1H3
InChIKeyXUAABQZDMWDXRE-UHFFFAOYSA-N
XLogP4.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2-methyl-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine
CID 12734165
2,7-dimethyl-9-phenyl-9H-xanthene
CID 22643678
N-[4-methyl-2-(9H-xanthen-9-yl)phenyl]-9H-xanthen-9-amine
CID 146018624
(5S,6S)-3-methyl-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid
CID 118944363
(3S)-5-methyl-3-phenyl-3H-1-benzofuran-2-one
CID 830700
4-[2-(9H-xanthen-9-ylsulfanyl)ethyl]morpholine;hydrochloride
CID 12734144
(2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione
CID 1342733
4,17-dimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one
CID 158548363
6,20-dimethyl-2-naphthalen-1-yl-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene
CID 176994638
1-[2-[(3-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine
CID 12734171
2-(2-methyl-9H-fluoren-9-yl)ethanamine
CID 82579060
9-methyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-amine
CID 21420496

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine?
The IUPAC name of 3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine (CID 12734133) is 3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine.
What is the SMILES notation for 3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine?
The canonical SMILES for 3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine is Cc1ccc2c(c1)C(SCCCN)c1ccccc1O2.
What is the InChIKey of 3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine?
The InChIKey is XUAABQZDMWDXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-12-7-8-16-14(11-12)17(20-10-4-9-18)13-5-2-3-6-15(13)19-16/h2-3,5-8,11,17H,4,9-10,18H2,1H3.
What are the key properties of 3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine?
3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine has a molecular weight of 285.41 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine is sourced from PubChem (CID 12734133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).