(2R)-2-amino-7-phenoxyheptane-1-thiol

C13H21NOS — CID 87875923

IUPAC(2R)-2-amino-7-phenoxyheptane-1-thiol
SMILESN[C@@H](CS)CCCCCOc1ccccc1
InChIInChI=1S/C13H21NOS/c14-12(11-16)7-3-2-6-10-15-13-8-4-1-5-9-13/h1,4-5,8-9,12,16H,2-3,6-7,10-11,14H2/t12-/m1/s1
InChIKeyIDRSGRLAKOLZEJ-GFCCVEGCSA-N
MW239.38 g/mol
LogP2.88
Rot. Bonds8

About (2R)-2-amino-7-phenoxyheptane-1-thiol

(2R)-2-amino-7-phenoxyheptane-1-thiol (PubChem CID 87875923) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is (2R)-2-amino-7-phenoxyheptane-1-thiol.

Molecular Properties

Compound Name(2R)-2-amino-7-phenoxyheptane-1-thiol
PubChem CID87875923
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name(2R)-2-amino-7-phenoxyheptane-1-thiol
SMILESN[C@@H](CS)CCCCCOc1ccccc1
InChIInChI=1S/C13H21NOS/c14-12(11-16)7-3-2-6-10-15-13-8-4-1-5-9-13/h1,4-5,8-9,12,16H,2-3,6-7,10-11,14H2/t12-/m1/s1
InChIKeyIDRSGRLAKOLZEJ-GFCCVEGCSA-N
XLogP2.88
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-phenoxyhexane-1-thiol;hydrochloride
CID 10220869
(2S)-2-amino-6-phenoxyhexane-1-thiol;hydrochloride
CID 87876325
2-amino-6-(4-propoxyphenoxy)hexane-1-thiol;hydrochloride
CID 18435857
4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile
CID 87875753
2-amino-6-(3-chlorophenoxy)hexane-1-thiol;hydrochloride
CID 18435831
[4-[(4S)-4-amino-5-sulfanylpentoxy]phenyl]-phenylmethanone
CID 87877068
(2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride
CID 87876037
2-amino-6-(3-ethylphenoxy)hexane-1-thiol;hydrochloride
CID 18435861
(2S)-2-amino-6-naphthalen-1-yloxyhexane-1-thiol
CID 87875984
7,7-dichloroheptoxybenzene
CID 90974620
5-phenoxy-1-phenylpentan-2-amine
CID 62935761
(2S)-2-amino-6-(2,6-dimethylphenoxy)hexane-1-thiol
CID 87875989

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-7-phenoxyheptane-1-thiol?
The IUPAC name of (2R)-2-amino-7-phenoxyheptane-1-thiol (CID 87875923) is (2R)-2-amino-7-phenoxyheptane-1-thiol.
What is the SMILES notation for (2R)-2-amino-7-phenoxyheptane-1-thiol?
The canonical SMILES for (2R)-2-amino-7-phenoxyheptane-1-thiol is N[C@@H](CS)CCCCCOc1ccccc1.
What is the InChIKey of (2R)-2-amino-7-phenoxyheptane-1-thiol?
The InChIKey is IDRSGRLAKOLZEJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H21NOS/c14-12(11-16)7-3-2-6-10-15-13-8-4-1-5-9-13/h1,4-5,8-9,12,16H,2-3,6-7,10-11,14H2/t12-/m1/s1.
What are the key properties of (2R)-2-amino-7-phenoxyheptane-1-thiol?
(2R)-2-amino-7-phenoxyheptane-1-thiol has a molecular weight of 239.38 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-7-phenoxyheptane-1-thiol is sourced from PubChem (CID 87875923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).