4-[[3-(3-amino-1-hydroxypropyl)phenyl]sulfanylmethyl]heptan-1-ol

C17H29NO2S — CID 67130321

IUPAC4-[[3-(3-amino-1-hydroxypropyl)phenyl]sulfanylmethyl]heptan-1-ol
SMILESCCCC(CCCO)CSc1cccc(C(O)CCN)c1
InChIInChI=1S/C17H29NO2S/c1-2-5-14(6-4-11-19)13-21-16-8-3-7-15(12-16)17(20)9-10-18/h3,7-8,12,14,17,19-20H,2,4-6,9-11,13,18H2,1H3
InChIKeyFHRNEWFIGCPAQF-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.35
Rot. Bonds11

About 4-[[3-(3-amino-1-hydroxypropyl)phenyl]sulfanylmethyl]heptan-1-ol

4-[[3-(3-amino-1-hydroxypropyl)phenyl]sulfanylmethyl]heptan-1-ol (PubChem CID 67130321) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is 4-[[3-(3-amino-1-hydroxypropyl)phenyl]sulfanylmethyl]heptan-1-ol.

Molecular Properties

Compound Name4-[[3-(3-amino-1-hydroxypropyl)phenyl]sulfanylmethyl]heptan-1-ol
PubChem CID67130321
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC Name4-[[3-(3-amino-1-hydroxypropyl)phenyl]sulfanylmethyl]heptan-1-ol
SMILESCCCC(CCCO)CSc1cccc(C(O)CCN)c1
InChIInChI=1S/C17H29NO2S/c1-2-5-14(6-4-11-19)13-21-16-8-3-7-15(12-16)17(20)9-10-18/h3,7-8,12,14,17,19-20H,2,4-6,9-11,13,18H2,1H3
InChIKeyFHRNEWFIGCPAQF-UHFFFAOYSA-N
XLogP3.35
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[3-(3-propylhexyl)phenyl]propan-1-ol
CID 66743557
1-[3-(2-ethylhexylsulfanyl)phenyl]ethanol
CID 64665322
(1S)-1-(3-methylsulfanylphenyl)butan-1-ol
CID 97293427
(1R)-1-(3-methylsulfanylphenyl)butan-1-ol
CID 97293428
3-amino-1-(3-butylphenyl)propan-1-ol
CID 71229266
3-amino-1-(3-ethoxyphenyl)propan-1-ol
CID 79135598
1-[3-(3-amino-1-hydroxypropyl)phenyl]-3-ethylheptane-1,1-diol
CID 91159360
3-amino-1-[3-(dimethylamino)phenyl]propan-1-ol
CID 82605939
[3-(3-amino-1-hydroxypropyl)phenyl]sulfanyl-cyclohexylmethanediol
CID 90903545
3-amino-1-(3-octoxyphenyl)propan-1-ol
CID 130373075
3-amino-1-[3-(11-cyclohexylhenicosan-11-ylsulfanyl)phenyl]propan-1-ol
CID 152667990
3-amino-1-[3-(2-ethylbutylsulfanyl)phenyl]propan-1-one
CID 45138859

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-amino-1-hydroxypropyl)phenyl]sulfanylmethyl]heptan-1-ol?
The IUPAC name of 4-[[3-(3-amino-1-hydroxypropyl)phenyl]sulfanylmethyl]heptan-1-ol (CID 67130321) is 4-[[3-(3-amino-1-hydroxypropyl)phenyl]sulfanylmethyl]heptan-1-ol.
What is the SMILES notation for 4-[[3-(3-amino-1-hydroxypropyl)phenyl]sulfanylmethyl]heptan-1-ol?
The canonical SMILES for 4-[[3-(3-amino-1-hydroxypropyl)phenyl]sulfanylmethyl]heptan-1-ol is CCCC(CCCO)CSc1cccc(C(O)CCN)c1.
What is the InChIKey of 4-[[3-(3-amino-1-hydroxypropyl)phenyl]sulfanylmethyl]heptan-1-ol?
The InChIKey is FHRNEWFIGCPAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-2-5-14(6-4-11-19)13-21-16-8-3-7-15(12-16)17(20)9-10-18/h3,7-8,12,14,17,19-20H,2,4-6,9-11,13,18H2,1H3.
What are the key properties of 4-[[3-(3-amino-1-hydroxypropyl)phenyl]sulfanylmethyl]heptan-1-ol?
4-[[3-(3-amino-1-hydroxypropyl)phenyl]sulfanylmethyl]heptan-1-ol has a molecular weight of 311.49 g/mol, XLogP of 3.35, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-amino-1-hydroxypropyl)phenyl]sulfanylmethyl]heptan-1-ol is sourced from PubChem (CID 67130321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).