6-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol

C18H31NOS — CID 64806590

IUPAC6-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol
SMILESCCCNC(C)(CO)CCCCSc1ccc(C)cc1C
InChIInChI=1S/C18H31NOS/c1-5-11-19-18(4,14-20)10-6-7-12-21-17-9-8-15(2)13-16(17)3/h8-9,13,19-20H,5-7,10-12,14H2,1-4H3
InChIKeyIATLPMOMYSQTCR-UHFFFAOYSA-N
MW309.52 g/mol
LogP4.32
Rot. Bonds10

About 6-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol

6-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol (PubChem CID 64806590) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is 6-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol.

Molecular Properties

Compound Name6-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol
PubChem CID64806590
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC Name6-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol
SMILESCCCNC(C)(CO)CCCCSc1ccc(C)cc1C
InChIInChI=1S/C18H31NOS/c1-5-11-19-18(4,14-20)10-6-7-12-21-17-9-8-15(2)13-16(17)3/h8-9,13,19-20H,5-7,10-12,14H2,1-4H3
InChIKeyIATLPMOMYSQTCR-UHFFFAOYSA-N
XLogP4.32
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 63465122
6-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol
CID 64807356
4-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol
CID 64821724
2-methyl-5-(5-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)pentan-1-ol
CID 64819456
5-(4-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentan-1-ol
CID 64821527
6-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylhexan-1-ol
CID 64820158
2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)hexan-1-ol
CID 64808290
6-(2,4-dimethylphenyl)sulfanyl-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106712686
5-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 63464597
3-(2,4-dimethylphenyl)sulfanyl-N-methylpropan-1-amine
CID 61385958
2-(ethylamino)-6-(2-methoxyphenyl)sulfanyl-2-methylhexan-1-ol
CID 64821924
6-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)hexan-1-ol
CID 64806971

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol?
The IUPAC name of 6-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol (CID 64806590) is 6-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol.
What is the SMILES notation for 6-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol?
The canonical SMILES for 6-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol is CCCNC(C)(CO)CCCCSc1ccc(C)cc1C.
What is the InChIKey of 6-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol?
The InChIKey is IATLPMOMYSQTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS/c1-5-11-19-18(4,14-20)10-6-7-12-21-17-9-8-15(2)13-16(17)3/h8-9,13,19-20H,5-7,10-12,14H2,1-4H3.
What are the key properties of 6-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol?
6-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol has a molecular weight of 309.52 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol is sourced from PubChem (CID 64806590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).