3-amino-3-cyclopropyl-2-[(3,5-dimethylphenyl)methylsulfanyl]propan-1-ol

C15H23NOS — CID 114370690

IUPAC3-amino-3-cyclopropyl-2-[(3,5-dimethylphenyl)methylsulfanyl]propan-1-ol
SMILESCc1cc(C)cc(CSC(CO)C(N)C2CC2)c1
InChIInChI=1S/C15H23NOS/c1-10-5-11(2)7-12(6-10)9-18-14(8-17)15(16)13-3-4-13/h5-7,13-15,17H,3-4,8-9,16H2,1-2H3
InChIKeyBADWQPJKGADNRZ-UHFFFAOYSA-N
MW265.42 g/mol
LogP2.63
Rot. Bonds6

About 3-amino-3-cyclopropyl-2-[(3,5-dimethylphenyl)methylsulfanyl]propan-1-ol

3-amino-3-cyclopropyl-2-[(3,5-dimethylphenyl)methylsulfanyl]propan-1-ol (PubChem CID 114370690) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 3-amino-3-cyclopropyl-2-[(3,5-dimethylphenyl)methylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-amino-3-cyclopropyl-2-[(3,5-dimethylphenyl)methylsulfanyl]propan-1-ol
PubChem CID114370690
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name3-amino-3-cyclopropyl-2-[(3,5-dimethylphenyl)methylsulfanyl]propan-1-ol
SMILESCc1cc(C)cc(CSC(CO)C(N)C2CC2)c1
InChIInChI=1S/C15H23NOS/c1-10-5-11(2)7-12(6-10)9-18-14(8-17)15(16)13-3-4-13/h5-7,13-15,17H,3-4,8-9,16H2,1-2H3
InChIKeyBADWQPJKGADNRZ-UHFFFAOYSA-N
XLogP2.63
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 57017610
2-Amino-4-benzylsulfanylbutan-1-ol
CID 13051967
(3S,4S)-4-Amino-3-hydroxy-6-methyl-1-phenethylmercaptoheptane
CID 13891081
3-Amino-4-benzylsulfanylbutan-1-ol
CID 14961143
4-Amino-2-benzylsulfanylbutan-1-ol
CID 19981889
3-Amino-5-methyl-1-(3-phenylpropylsulfanyl)hexan-2-ol
CID 20044134
3-Amino-5-methyl-1-(3-phenylpropylsulfanyl)hexan-2-ol;hydrochloride
CID 20216027
2-Amino-5-benzylsulfanylpentan-1-ol
CID 21747852
(2R)-4-amino-2-benzylsulfanylbutan-1-ol
CID 22841639
[(2R)-1-benzylsulfanyl-3-hydroxypropan-2-yl]azanium
CID 40516919
(2S)-4-amino-2-benzylsulfanylbutan-1-ol
CID 54214080
3-Amino-1-benzylsulfanyl-5-methylhexan-2-ol
CID 54490800

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-cyclopropyl-2-[(3,5-dimethylphenyl)methylsulfanyl]propan-1-ol?
The IUPAC name of 3-amino-3-cyclopropyl-2-[(3,5-dimethylphenyl)methylsulfanyl]propan-1-ol (CID 114370690) is 3-amino-3-cyclopropyl-2-[(3,5-dimethylphenyl)methylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-amino-3-cyclopropyl-2-[(3,5-dimethylphenyl)methylsulfanyl]propan-1-ol?
The canonical SMILES for 3-amino-3-cyclopropyl-2-[(3,5-dimethylphenyl)methylsulfanyl]propan-1-ol is Cc1cc(C)cc(CSC(CO)C(N)C2CC2)c1.
What is the InChIKey of 3-amino-3-cyclopropyl-2-[(3,5-dimethylphenyl)methylsulfanyl]propan-1-ol?
The InChIKey is BADWQPJKGADNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-10-5-11(2)7-12(6-10)9-18-14(8-17)15(16)13-3-4-13/h5-7,13-15,17H,3-4,8-9,16H2,1-2H3.
What are the key properties of 3-amino-3-cyclopropyl-2-[(3,5-dimethylphenyl)methylsulfanyl]propan-1-ol?
3-amino-3-cyclopropyl-2-[(3,5-dimethylphenyl)methylsulfanyl]propan-1-ol has a molecular weight of 265.42 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-cyclopropyl-2-[(3,5-dimethylphenyl)methylsulfanyl]propan-1-ol is sourced from PubChem (CID 114370690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).