6-[(2-methylphenyl)methylsulfanyl]hexan-3-amine

C14H23NS — CID 106808392

IUPAC6-[(2-methylphenyl)methylsulfanyl]hexan-3-amine
SMILESCCC(N)CCCSCc1ccccc1C
InChIInChI=1S/C14H23NS/c1-3-14(15)9-6-10-16-11-13-8-5-4-7-12(13)2/h4-5,7-8,14H,3,6,9-11,15H2,1-2H3
InChIKeyCAXQVJZWFBDQRO-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.75
Rot. Bonds7

About 6-[(2-methylphenyl)methylsulfanyl]hexan-3-amine

6-[(2-methylphenyl)methylsulfanyl]hexan-3-amine (PubChem CID 106808392) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is 6-[(2-methylphenyl)methylsulfanyl]hexan-3-amine.

Molecular Properties

Compound Name6-[(2-methylphenyl)methylsulfanyl]hexan-3-amine
PubChem CID106808392
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name6-[(2-methylphenyl)methylsulfanyl]hexan-3-amine
SMILESCCC(N)CCCSCc1ccccc1C
InChIInChI=1S/C14H23NS/c1-3-14(15)9-6-10-16-11-13-8-5-4-7-12(13)2/h4-5,7-8,14H,3,6,9-11,15H2,1-2H3
InChIKeyCAXQVJZWFBDQRO-UHFFFAOYSA-N
XLogP3.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-methylphenyl)methylsulfanyl]hexan-2-amine
CID 64634604
6-(2-methylphenyl)sulfanylhexan-3-amine
CID 106808325
3-[(2-methylphenyl)methylsulfanyl]-N-propan-2-ylpropan-1-amine
CID 62770362
1-methyl-2-(pent-4-ynylsulfanylmethyl)benzene
CID 115870730
2-[3-[(2-methylphenyl)methylsulfanyl]propoxy]aniline
CID 62771581
1-(2-methylphenyl)heptan-3-amine
CID 105125604
2-[(2-methylphenyl)methylsulfanylmethyl]aniline
CID 62055179
ethyl 2-amino-2-methyl-5-[(2-methylphenyl)methylsulfanyl]pentanoate
CID 62770373
1-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine
CID 63537086
1-(4-bromophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine
CID 63537088
1-(but-3-ynylsulfanylmethyl)-2-methylbenzene
CID 63654866
6-(2-bromophenyl)sulfanylhexan-3-amine
CID 106808159

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylphenyl)methylsulfanyl]hexan-3-amine?
The IUPAC name of 6-[(2-methylphenyl)methylsulfanyl]hexan-3-amine (CID 106808392) is 6-[(2-methylphenyl)methylsulfanyl]hexan-3-amine.
What is the SMILES notation for 6-[(2-methylphenyl)methylsulfanyl]hexan-3-amine?
The canonical SMILES for 6-[(2-methylphenyl)methylsulfanyl]hexan-3-amine is CCC(N)CCCSCc1ccccc1C.
What is the InChIKey of 6-[(2-methylphenyl)methylsulfanyl]hexan-3-amine?
The InChIKey is CAXQVJZWFBDQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-3-14(15)9-6-10-16-11-13-8-5-4-7-12(13)2/h4-5,7-8,14H,3,6,9-11,15H2,1-2H3.
What are the key properties of 6-[(2-methylphenyl)methylsulfanyl]hexan-3-amine?
6-[(2-methylphenyl)methylsulfanyl]hexan-3-amine has a molecular weight of 237.41 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylphenyl)methylsulfanyl]hexan-3-amine is sourced from PubChem (CID 106808392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).