1-[(3-methylphenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol

C14H23NOS — CID 55112688

IUPAC1-[(3-methylphenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol
SMILESCc1cccc(CSCC(O)CNC(C)C)c1
InChIInChI=1S/C14H23NOS/c1-11(2)15-8-14(16)10-17-9-13-6-4-5-12(3)7-13/h4-7,11,14-16H,8-10H2,1-3H3
InChIKeyMGHAPMCOGGLTEI-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.59
Rot. Bonds7

About 1-[(3-methylphenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol

1-[(3-methylphenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 55112688) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(3-methylphenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol
PubChem CID55112688
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name1-[(3-methylphenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol
SMILESCc1cccc(CSCC(O)CNC(C)C)c1
InChIInChI=1S/C14H23NOS/c1-11(2)15-8-14(16)10-17-9-13-6-4-5-12(3)7-13/h4-7,11,14-16H,8-10H2,1-3H3
InChIKeyMGHAPMCOGGLTEI-UHFFFAOYSA-N
XLogP2.59
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol
CID 79683070
1-(3-methylphenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
CID 61243797
1-cyclopentyl-3-[(3-methylphenyl)methylsulfanyl]propan-2-ol
CID 103160784
1-[(4-chlorophenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol
CID 114790545
2-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]propan-1-ol
CID 64808400
methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate
CID 55113317
3-methyl-2-[(3-methylphenyl)methyl]-N-propan-2-ylbutan-1-amine
CID 62529354
2-benzyl-3-(3-methylphenyl)-N-propan-2-ylpropan-1-amine
CID 63496188
N-[2-(3-methylphenyl)ethyl]propan-2-amine
CID 62315169
N-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 111447960
2-amino-3-[(3-methylphenyl)methylsulfanyl]propanenitrile
CID 62766585
2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914560

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[(3-methylphenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol (CID 55112688) is 1-[(3-methylphenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[(3-methylphenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[(3-methylphenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol is Cc1cccc(CSCC(O)CNC(C)C)c1.
What is the InChIKey of 1-[(3-methylphenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is MGHAPMCOGGLTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-11(2)15-8-14(16)10-17-9-13-6-4-5-12(3)7-13/h4-7,11,14-16H,8-10H2,1-3H3.
What are the key properties of 1-[(3-methylphenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol?
1-[(3-methylphenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 253.41 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 55112688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).