2-[(5,5-dimethylthian-3-yl)amino]-3-phenylpropan-1-ol

C16H25NOS — CID 79958163

IUPAC2-[(5,5-dimethylthian-3-yl)amino]-3-phenylpropan-1-ol
SMILESCC1(C)CSCC(NC(CO)Cc2ccccc2)C1
InChIInChI=1S/C16H25NOS/c1-16(2)9-15(11-19-12-16)17-14(10-18)8-13-6-4-3-5-7-13/h3-7,14-15,17-18H,8-12H2,1-2H3
InChIKeyVJNIXNGNASBKKB-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.71
Rot. Bonds5

About 2-[(5,5-dimethylthian-3-yl)amino]-3-phenylpropan-1-ol

2-[(5,5-dimethylthian-3-yl)amino]-3-phenylpropan-1-ol (PubChem CID 79958163) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 2-[(5,5-dimethylthian-3-yl)amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name2-[(5,5-dimethylthian-3-yl)amino]-3-phenylpropan-1-ol
PubChem CID79958163
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name2-[(5,5-dimethylthian-3-yl)amino]-3-phenylpropan-1-ol
SMILESCC1(C)CSCC(NC(CO)Cc2ccccc2)C1
InChIInChI=1S/C16H25NOS/c1-16(2)9-15(11-19-12-16)17-14(10-18)8-13-6-4-3-5-7-13/h3-7,14-15,17-18H,8-12H2,1-2H3
InChIKeyVJNIXNGNASBKKB-UHFFFAOYSA-N
XLogP2.71
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]propan-1-ol
CID 115998927
(2S)-3-phenyl-2-(thiolan-3-ylamino)propan-1-ol
CID 102613829
5,5-dimethyl-N-(1-phenylpropyl)thian-3-amine
CID 79958398
2-[(4,4-dimethylthian-3-yl)amino]-3-phenylpropan-1-ol
CID 79948114
(2S)-2-[(2-ethyl-2-methyloxan-4-yl)amino]-3-phenylpropan-1-ol
CID 107862364
(2S)-2-(2,3-dihydro-1H-inden-2-ylamino)-3-phenylpropan-1-ol
CID 102613736
3,3,5,5-tetramethyl-N-(1-phenylbutan-2-yl)cyclohexan-1-amine
CID 103965752
2-[(5,5-dimethylthian-3-yl)amino]-1-phenylethanol
CID 79955614
(2R)-2-[(3,4-dimethylcyclohexyl)amino]-3-phenylpropan-1-ol
CID 104922859
N-benzyl-2-[(5,5-dimethylthian-3-yl)amino]acetamide
CID 79959123
(2S)-3-phenyl-2-[(4-propylcyclohexyl)amino]propan-1-ol
CID 102610255
(2S)-2-[(1-oxothian-4-yl)amino]-3-phenylpropan-1-ol
CID 107862384

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethylthian-3-yl)amino]-3-phenylpropan-1-ol?
The IUPAC name of 2-[(5,5-dimethylthian-3-yl)amino]-3-phenylpropan-1-ol (CID 79958163) is 2-[(5,5-dimethylthian-3-yl)amino]-3-phenylpropan-1-ol.
What is the SMILES notation for 2-[(5,5-dimethylthian-3-yl)amino]-3-phenylpropan-1-ol?
The canonical SMILES for 2-[(5,5-dimethylthian-3-yl)amino]-3-phenylpropan-1-ol is CC1(C)CSCC(NC(CO)Cc2ccccc2)C1.
What is the InChIKey of 2-[(5,5-dimethylthian-3-yl)amino]-3-phenylpropan-1-ol?
The InChIKey is VJNIXNGNASBKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-16(2)9-15(11-19-12-16)17-14(10-18)8-13-6-4-3-5-7-13/h3-7,14-15,17-18H,8-12H2,1-2H3.
What are the key properties of 2-[(5,5-dimethylthian-3-yl)amino]-3-phenylpropan-1-ol?
2-[(5,5-dimethylthian-3-yl)amino]-3-phenylpropan-1-ol has a molecular weight of 279.45 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethylthian-3-yl)amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 79958163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).