3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine

C16H16ClNOS — CID 12734131

IUPAC3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine
SMILESNCCCSC1c2ccccc2Oc2c(Cl)cccc21
InChIInChI=1S/C16H16ClNOS/c17-13-7-3-6-12-15(13)19-14-8-2-1-5-11(14)16(12)20-10-4-9-18/h1-3,5-8,16H,4,9-10,18H2
InChIKeyIYPKULNNRAGJTB-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.62
Rot. Bonds4

About 3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine

3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine (PubChem CID 12734131) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is 3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine
PubChem CID12734131
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC Name3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine
SMILESNCCCSC1c2ccccc2Oc2c(Cl)cccc21
InChIInChI=1S/C16H16ClNOS/c17-13-7-3-6-12-15(13)19-14-8-2-1-5-11(14)16(12)20-10-4-9-18/h1-3,5-8,16H,4,9-10,18H2
InChIKeyIYPKULNNRAGJTB-UHFFFAOYSA-N
XLogP4.62
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine?
The IUPAC name of 3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine (CID 12734131) is 3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine.
What is the SMILES notation for 3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine?
The canonical SMILES for 3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine is NCCCSC1c2ccccc2Oc2c(Cl)cccc21.
What is the InChIKey of 3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine?
The InChIKey is IYPKULNNRAGJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS/c17-13-7-3-6-12-15(13)19-14-8-2-1-5-11(14)16(12)20-10-4-9-18/h1-3,5-8,16H,4,9-10,18H2.
What are the key properties of 3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine?
3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine has a molecular weight of 305.83 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine is sourced from PubChem (CID 12734131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).