3-amino-1-[5-(cyclopentylmethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-1-ol

C15H25NOS — CID 90772643

IUPAC3-amino-1-[5-(cyclopentylmethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-1-ol
SMILESNCCC(O)C1=CCCC(SCC2CCCC2)=C1
InChIInChI=1S/C15H25NOS/c16-9-8-15(17)13-6-3-7-14(10-13)18-11-12-4-1-2-5-12/h6,10,12,15,17H,1-5,7-9,11,16H2
InChIKeyICKGJAGWAXGHAH-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.22
Rot. Bonds6

About 3-amino-1-[5-(cyclopentylmethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-1-ol

3-amino-1-[5-(cyclopentylmethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-1-ol (PubChem CID 90772643) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is 3-amino-1-[5-(cyclopentylmethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-amino-1-[5-(cyclopentylmethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-1-ol
PubChem CID90772643
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name3-amino-1-[5-(cyclopentylmethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-1-ol
SMILESNCCC(O)C1=CCCC(SCC2CCCC2)=C1
InChIInChI=1S/C15H25NOS/c16-9-8-15(17)13-6-3-7-14(10-13)18-11-12-4-1-2-5-12/h6,10,12,15,17H,1-5,7-9,11,16H2
InChIKeyICKGJAGWAXGHAH-UHFFFAOYSA-N
XLogP3.22
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol
CID 143954800
3-Amino-1-(3-butylsulfanylcyclohexa-2,4-dien-1-yl)propan-1-ol
CID 90922029
(3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol
CID 143954773
3-Amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol;ethane
CID 143954799
(E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol;ethane
CID 143954806
(E,4Z)-7-amino-4-[2-(cyclohexylmethylsulfanyl)prop-2-enylidene]hept-2-ene-3,5-diol
CID 143954825
(2E,4E,6E)-10-amino-5-(cyclohexylmethylsulfanyl)-7-methyldeca-2,4,6-triene-2,8-diol
CID 143954833
(Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol;prop-1-yne
CID 143954875
(4E,6E)-1-amino-4-ethenyl-6-(2-propylpentylsulfanyl)octa-4,6-dien-3-ol
CID 155329114
1-(3a,7a-Dihydro-1-benzothiophen-7-yl)-2-aminoethanol
CID 112712952
1-(3a,7a-Dihydro-1-benzothiophen-4-yl)-2-aminoethanol
CID 112712955
[7-(2-Aminoethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol
CID 112713766

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[5-(cyclopentylmethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-1-ol?
The IUPAC name of 3-amino-1-[5-(cyclopentylmethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-1-ol (CID 90772643) is 3-amino-1-[5-(cyclopentylmethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-1-ol.
What is the SMILES notation for 3-amino-1-[5-(cyclopentylmethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-1-ol?
The canonical SMILES for 3-amino-1-[5-(cyclopentylmethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-1-ol is NCCC(O)C1=CCCC(SCC2CCCC2)=C1.
What is the InChIKey of 3-amino-1-[5-(cyclopentylmethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-1-ol?
The InChIKey is ICKGJAGWAXGHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c16-9-8-15(17)13-6-3-7-14(10-13)18-11-12-4-1-2-5-12/h6,10,12,15,17H,1-5,7-9,11,16H2.
What are the key properties of 3-amino-1-[5-(cyclopentylmethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-1-ol?
3-amino-1-[5-(cyclopentylmethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-1-ol has a molecular weight of 267.44 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[5-(cyclopentylmethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-1-ol is sourced from PubChem (CID 90772643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).