(5R)-6-amino-5-[(6S)-6-(butylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol

C21H35NOS — CID 138467941

IUPAC(5R)-6-amino-5-[(6S)-6-(butylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
SMILESCCCCSC[C@H]1CCc2cc([C@H](CN)CCCCO)ccc2C1
InChIInChI=1S/C21H35NOS/c1-2-3-12-24-16-17-7-8-19-14-20(10-9-18(19)13-17)21(15-22)6-4-5-11-23/h9-10,14,17,21,23H,2-8,11-13,15-16,22H2,1H3/t17-,21-/m0/s1
InChIKeyUMAWORNSGVVEDF-UWJYYQICSA-N
MW349.58 g/mol
LogP4.53
Rot. Bonds11

About (5R)-6-amino-5-[(6S)-6-(butylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol

(5R)-6-amino-5-[(6S)-6-(butylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol (PubChem CID 138467941) has the molecular formula C21H35NOS and a molecular weight of 349.58 g/mol. Its IUPAC name is (5R)-6-amino-5-[(6S)-6-(butylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol.

Molecular Properties

Compound Name(5R)-6-amino-5-[(6S)-6-(butylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
PubChem CID138467941
Molecular FormulaC21H35NOS
Molecular Weight349.58 g/mol
Exact Mass349.24
IUPAC Name(5R)-6-amino-5-[(6S)-6-(butylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
SMILESCCCCSC[C@H]1CCc2cc([C@H](CN)CCCCO)ccc2C1
InChIInChI=1S/C21H35NOS/c1-2-3-12-24-16-17-7-8-19-14-20(10-9-18(19)13-17)21(15-22)6-4-5-11-23/h9-10,14,17,21,23H,2-8,11-13,15-16,22H2,1H3/t17-,21-/m0/s1
InChIKeyUMAWORNSGVVEDF-UWJYYQICSA-N
XLogP4.53
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.58
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of (5R)-6-amino-5-[(6S)-6-(butylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol?
The IUPAC name of (5R)-6-amino-5-[(6S)-6-(butylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol (CID 138467941) is (5R)-6-amino-5-[(6S)-6-(butylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol.
What is the SMILES notation for (5R)-6-amino-5-[(6S)-6-(butylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol?
The canonical SMILES for (5R)-6-amino-5-[(6S)-6-(butylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol is CCCCSC[C@H]1CCc2cc([C@H](CN)CCCCO)ccc2C1.
What is the InChIKey of (5R)-6-amino-5-[(6S)-6-(butylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol?
The InChIKey is UMAWORNSGVVEDF-UWJYYQICSA-N. The full InChI is InChI=1S/C21H35NOS/c1-2-3-12-24-16-17-7-8-19-14-20(10-9-18(19)13-17)21(15-22)6-4-5-11-23/h9-10,14,17,21,23H,2-8,11-13,15-16,22H2,1H3/t17-,21-/m0/s1.
What are the key properties of (5R)-6-amino-5-[(6S)-6-(butylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol?
(5R)-6-amino-5-[(6S)-6-(butylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol has a molecular weight of 349.58 g/mol, XLogP of 4.53, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-amino-5-[(6S)-6-(butylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol is sourced from PubChem (CID 138467941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).