1-[[3-(3-amino-1-hydroxypropyl)cyclohepta-1,4,6-trien-1-yl]sulfanylmethyl]cyclohexan-1-ol

C17H27NO2S — CID 143954779

IUPAC1-[[3-(3-amino-1-hydroxypropyl)cyclohepta-1,4,6-trien-1-yl]sulfanylmethyl]cyclohexan-1-ol
SMILESNCCC(O)C1C=CC=CC(SCC2(O)CCCCC2)=C1
InChIInChI=1S/C17H27NO2S/c18-11-8-16(19)14-6-2-3-7-15(12-14)21-13-17(20)9-4-1-5-10-17/h2-3,6-7,12,14,16,19-20H,1,4-5,8-11,13,18H2
InChIKeyRHYDIGZSPYTBIA-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.75
Rot. Bonds6

About 1-[[3-(3-amino-1-hydroxypropyl)cyclohepta-1,4,6-trien-1-yl]sulfanylmethyl]cyclohexan-1-ol

1-[[3-(3-amino-1-hydroxypropyl)cyclohepta-1,4,6-trien-1-yl]sulfanylmethyl]cyclohexan-1-ol (PubChem CID 143954779) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is 1-[[3-(3-amino-1-hydroxypropyl)cyclohepta-1,4,6-trien-1-yl]sulfanylmethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[3-(3-amino-1-hydroxypropyl)cyclohepta-1,4,6-trien-1-yl]sulfanylmethyl]cyclohexan-1-ol
PubChem CID143954779
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name1-[[3-(3-amino-1-hydroxypropyl)cyclohepta-1,4,6-trien-1-yl]sulfanylmethyl]cyclohexan-1-ol
SMILESNCCC(O)C1C=CC=CC(SCC2(O)CCCCC2)=C1
InChIInChI=1S/C17H27NO2S/c18-11-8-16(19)14-6-2-3-7-15(12-14)21-13-17(20)9-4-1-5-10-17/h2-3,6-7,12,14,16,19-20H,1,4-5,8-11,13,18H2
InChIKeyRHYDIGZSPYTBIA-UHFFFAOYSA-N
XLogP2.75
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[3-(3-amino-1-hydroxypropyl)cyclohepta-1,4,6-trien-1-yl]sulfanylmethyl]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Amino-1-[5-(cyclohexylmethylsulfanyl)-3-fluorocyclohexa-2,4-dien-1-yl]propan-1-ol
CID 143954874
3-Amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol
CID 143954800
1-Amino-6-(3-cyclohexylpropylsulfanyl)nona-5,7-dien-3-ol
CID 90825005
3-Amino-1-(3-butylsulfanylcyclohexa-2,4-dien-1-yl)propan-1-ol
CID 90922029
3-Amino-1-[3-(2,2-dimethylhexylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-ol
CID 91064938
(3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol
CID 143954773
(E,4Z)-7-amino-4-[2-(cyclohexylmethylsulfanyl)prop-2-enylidene]hept-2-ene-3,5-diol
CID 143954825
(Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol
CID 143954876

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-amino-1-hydroxypropyl)cyclohepta-1,4,6-trien-1-yl]sulfanylmethyl]cyclohexan-1-ol?
The IUPAC name of 1-[[3-(3-amino-1-hydroxypropyl)cyclohepta-1,4,6-trien-1-yl]sulfanylmethyl]cyclohexan-1-ol (CID 143954779) is 1-[[3-(3-amino-1-hydroxypropyl)cyclohepta-1,4,6-trien-1-yl]sulfanylmethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[[3-(3-amino-1-hydroxypropyl)cyclohepta-1,4,6-trien-1-yl]sulfanylmethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[[3-(3-amino-1-hydroxypropyl)cyclohepta-1,4,6-trien-1-yl]sulfanylmethyl]cyclohexan-1-ol is NCCC(O)C1C=CC=CC(SCC2(O)CCCCC2)=C1.
What is the InChIKey of 1-[[3-(3-amino-1-hydroxypropyl)cyclohepta-1,4,6-trien-1-yl]sulfanylmethyl]cyclohexan-1-ol?
The InChIKey is RHYDIGZSPYTBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c18-11-8-16(19)14-6-2-3-7-15(12-14)21-13-17(20)9-4-1-5-10-17/h2-3,6-7,12,14,16,19-20H,1,4-5,8-11,13,18H2.
What are the key properties of 1-[[3-(3-amino-1-hydroxypropyl)cyclohepta-1,4,6-trien-1-yl]sulfanylmethyl]cyclohexan-1-ol?
1-[[3-(3-amino-1-hydroxypropyl)cyclohepta-1,4,6-trien-1-yl]sulfanylmethyl]cyclohexan-1-ol has a molecular weight of 309.48 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-amino-1-hydroxypropyl)cyclohepta-1,4,6-trien-1-yl]sulfanylmethyl]cyclohexan-1-ol is sourced from PubChem (CID 143954779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).