3-amino-1-[5-(2-ethylpentylsulfonyl)-1-methylcyclohexa-2,4-dien-1-yl]propan-1-ol

C17H31NO3S — CID 91358613

IUPAC3-amino-1-[5-(2-ethylpentylsulfonyl)-1-methylcyclohexa-2,4-dien-1-yl]propan-1-ol
SMILESCCCC(CC)CS(=O)(=O)C1=CC=CC(C)(C(O)CCN)C1
InChIInChI=1S/C17H31NO3S/c1-4-7-14(5-2)13-22(20,21)15-8-6-10-17(3,12-15)16(19)9-11-18/h6,8,10,14,16,19H,4-5,7,9,11-13,18H2,1-3H3
InChIKeyIBRDCCKFKUMKLG-UHFFFAOYSA-N
MW329.51 g/mol
LogP2.79
Rot. Bonds9

About 3-amino-1-[5-(2-ethylpentylsulfonyl)-1-methylcyclohexa-2,4-dien-1-yl]propan-1-ol

3-amino-1-[5-(2-ethylpentylsulfonyl)-1-methylcyclohexa-2,4-dien-1-yl]propan-1-ol (PubChem CID 91358613) has the molecular formula C17H31NO3S and a molecular weight of 329.51 g/mol. Its IUPAC name is 3-amino-1-[5-(2-ethylpentylsulfonyl)-1-methylcyclohexa-2,4-dien-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-amino-1-[5-(2-ethylpentylsulfonyl)-1-methylcyclohexa-2,4-dien-1-yl]propan-1-ol
PubChem CID91358613
Molecular FormulaC17H31NO3S
Molecular Weight329.51 g/mol
Exact Mass329.20
IUPAC Name3-amino-1-[5-(2-ethylpentylsulfonyl)-1-methylcyclohexa-2,4-dien-1-yl]propan-1-ol
SMILESCCCC(CC)CS(=O)(=O)C1=CC=CC(C)(C(O)CCN)C1
InChIInChI=1S/C17H31NO3S/c1-4-7-14(5-2)13-22(20,21)15-8-6-10-17(3,12-15)16(19)9-11-18/h6,8,10,14,16,19H,4-5,7,9,11-13,18H2,1-3H3
InChIKeyIBRDCCKFKUMKLG-UHFFFAOYSA-N
XLogP2.79
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Amino-1-(3-butylsulfanylcyclohexa-2,4-dien-1-yl)propan-1-ol
CID 90922029
1-Amino-6-(2-ethylbutylsulfonyl)-4,8-dimethylnona-4,6,8-trien-3-ol
CID 90941396
3-Amino-1-[3-(2,2-dimethylhexylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-ol
CID 91064938
(E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol;ethane
CID 143954806
[3-(Aminomethyl)-1,1-dioxothiolan-3-yl]-cyclohex-3-en-1-ylmethanol
CID 113290094
(E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol
CID 143954807

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[5-(2-ethylpentylsulfonyl)-1-methylcyclohexa-2,4-dien-1-yl]propan-1-ol?
The IUPAC name of 3-amino-1-[5-(2-ethylpentylsulfonyl)-1-methylcyclohexa-2,4-dien-1-yl]propan-1-ol (CID 91358613) is 3-amino-1-[5-(2-ethylpentylsulfonyl)-1-methylcyclohexa-2,4-dien-1-yl]propan-1-ol.
What is the SMILES notation for 3-amino-1-[5-(2-ethylpentylsulfonyl)-1-methylcyclohexa-2,4-dien-1-yl]propan-1-ol?
The canonical SMILES for 3-amino-1-[5-(2-ethylpentylsulfonyl)-1-methylcyclohexa-2,4-dien-1-yl]propan-1-ol is CCCC(CC)CS(=O)(=O)C1=CC=CC(C)(C(O)CCN)C1.
What is the InChIKey of 3-amino-1-[5-(2-ethylpentylsulfonyl)-1-methylcyclohexa-2,4-dien-1-yl]propan-1-ol?
The InChIKey is IBRDCCKFKUMKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3S/c1-4-7-14(5-2)13-22(20,21)15-8-6-10-17(3,12-15)16(19)9-11-18/h6,8,10,14,16,19H,4-5,7,9,11-13,18H2,1-3H3.
What are the key properties of 3-amino-1-[5-(2-ethylpentylsulfonyl)-1-methylcyclohexa-2,4-dien-1-yl]propan-1-ol?
3-amino-1-[5-(2-ethylpentylsulfonyl)-1-methylcyclohexa-2,4-dien-1-yl]propan-1-ol has a molecular weight of 329.51 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[5-(2-ethylpentylsulfonyl)-1-methylcyclohexa-2,4-dien-1-yl]propan-1-ol is sourced from PubChem (CID 91358613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).