3-amino-1-[3-(2,2-dimethylhexylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-ol

C17H31NO2S — CID 91064938

IUPAC3-amino-1-[3-(2,2-dimethylhexylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-ol
SMILESCCCCC(C)(C)CS(=O)C1=CC(C(O)CCN)CC=C1
InChIInChI=1S/C17H31NO2S/c1-4-5-10-17(2,3)13-21(20)15-8-6-7-14(12-15)16(19)9-11-18/h6,8,12,14,16,19H,4-5,7,9-11,13,18H2,1-3H3
InChIKeyKNVRMKXINHHSFA-UHFFFAOYSA-N
MW313.51 g/mol
LogP3.12
Rot. Bonds9

About 3-amino-1-[3-(2,2-dimethylhexylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-ol

3-amino-1-[3-(2,2-dimethylhexylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-ol (PubChem CID 91064938) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is 3-amino-1-[3-(2,2-dimethylhexylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-amino-1-[3-(2,2-dimethylhexylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-ol
PubChem CID91064938
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Name3-amino-1-[3-(2,2-dimethylhexylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-ol
SMILESCCCCC(C)(C)CS(=O)C1=CC(C(O)CCN)CC=C1
InChIInChI=1S/C17H31NO2S/c1-4-5-10-17(2,3)13-21(20)15-8-6-7-14(12-15)16(19)9-11-18/h6,8,12,14,16,19H,4-5,7,9-11,13,18H2,1-3H3
InChIKeyKNVRMKXINHHSFA-UHFFFAOYSA-N
XLogP3.12
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-amino-1-[3-(2,2-dimethylhexylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-ol with MolForge

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Related Compounds

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-[5-(2-ethylpentylsulfonyl)-1-methylcyclohexa-2,4-dien-1-yl]propan-1-ol
CID 91358613
1-[[3-(3-Amino-1-hydroxypropyl)cyclohepta-1,4,6-trien-1-yl]sulfanylmethyl]cyclohexan-1-ol
CID 143954779
(E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol;ethane
CID 143954806
(E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol
CID 143954807
(5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol
CID 143954873

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(2,2-dimethylhexylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-ol?
The IUPAC name of 3-amino-1-[3-(2,2-dimethylhexylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-ol (CID 91064938) is 3-amino-1-[3-(2,2-dimethylhexylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-ol.
What is the SMILES notation for 3-amino-1-[3-(2,2-dimethylhexylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-ol?
The canonical SMILES for 3-amino-1-[3-(2,2-dimethylhexylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-ol is CCCCC(C)(C)CS(=O)C1=CC(C(O)CCN)CC=C1.
What is the InChIKey of 3-amino-1-[3-(2,2-dimethylhexylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-ol?
The InChIKey is KNVRMKXINHHSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-4-5-10-17(2,3)13-21(20)15-8-6-7-14(12-15)16(19)9-11-18/h6,8,12,14,16,19H,4-5,7,9-11,13,18H2,1-3H3.
What are the key properties of 3-amino-1-[3-(2,2-dimethylhexylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-ol?
3-amino-1-[3-(2,2-dimethylhexylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-ol has a molecular weight of 313.51 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(2,2-dimethylhexylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-ol is sourced from PubChem (CID 91064938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).