[2-(3-methylphenyl)sulfanylspiro[3.4]octan-2-yl]methanamine

C16H23NS — CID 66112356

IUPAC[2-(3-methylphenyl)sulfanylspiro[3.4]octan-2-yl]methanamine
SMILESCc1cccc(SC2(CN)CC3(CCCC3)C2)c1
InChIInChI=1S/C16H23NS/c1-13-5-4-6-14(9-13)18-16(12-17)10-15(11-16)7-2-3-8-15/h4-6,9H,2-3,7-8,10-12,17H2,1H3
InChIKeyRYOOITHDMGEPNV-UHFFFAOYSA-N
MW261.43 g/mol
LogP4.14
Rot. Bonds3

About [2-(3-methylphenyl)sulfanylspiro[3.4]octan-2-yl]methanamine

[2-(3-methylphenyl)sulfanylspiro[3.4]octan-2-yl]methanamine (PubChem CID 66112356) has the molecular formula C16H23NS and a molecular weight of 261.43 g/mol. Its IUPAC name is [2-(3-methylphenyl)sulfanylspiro[3.4]octan-2-yl]methanamine.

Molecular Properties

Compound Name[2-(3-methylphenyl)sulfanylspiro[3.4]octan-2-yl]methanamine
PubChem CID66112356
Molecular FormulaC16H23NS
Molecular Weight261.43 g/mol
Exact Mass261.16
IUPAC Name[2-(3-methylphenyl)sulfanylspiro[3.4]octan-2-yl]methanamine
SMILESCc1cccc(SC2(CN)CC3(CCCC3)C2)c1
InChIInChI=1S/C16H23NS/c1-13-5-4-6-14(9-13)18-16(12-17)10-15(11-16)7-2-3-8-15/h4-6,9H,2-3,7-8,10-12,17H2,1H3
InChIKeyRYOOITHDMGEPNV-UHFFFAOYSA-N
XLogP4.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylphenyl)sulfanylspiro[3.4]octan-2-yl]methanamine?
The IUPAC name of [2-(3-methylphenyl)sulfanylspiro[3.4]octan-2-yl]methanamine (CID 66112356) is [2-(3-methylphenyl)sulfanylspiro[3.4]octan-2-yl]methanamine.
What is the SMILES notation for [2-(3-methylphenyl)sulfanylspiro[3.4]octan-2-yl]methanamine?
The canonical SMILES for [2-(3-methylphenyl)sulfanylspiro[3.4]octan-2-yl]methanamine is Cc1cccc(SC2(CN)CC3(CCCC3)C2)c1.
What is the InChIKey of [2-(3-methylphenyl)sulfanylspiro[3.4]octan-2-yl]methanamine?
The InChIKey is RYOOITHDMGEPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NS/c1-13-5-4-6-14(9-13)18-16(12-17)10-15(11-16)7-2-3-8-15/h4-6,9H,2-3,7-8,10-12,17H2,1H3.
What are the key properties of [2-(3-methylphenyl)sulfanylspiro[3.4]octan-2-yl]methanamine?
[2-(3-methylphenyl)sulfanylspiro[3.4]octan-2-yl]methanamine has a molecular weight of 261.43 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylphenyl)sulfanylspiro[3.4]octan-2-yl]methanamine is sourced from PubChem (CID 66112356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).