(1S,5R,7S)-7-(hydroxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol

C10H18O3S3 — CID 146018094

IUPAC(1S,5R,7S)-7-(hydroxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol
SMILESCSC1(SC)SC[C@]2(O)O[C@H](CO)[C@@H]1C2C
InChIInChI=1S/C10H18O3S3/c1-6-8-7(4-11)13-9(6,12)5-16-10(8,14-2)15-3/h6-8,11-12H,4-5H2,1-3H3/t6?,7-,8+,9+/m1/s1
InChIKeyRSUHCKMPFJIWOW-UXGQUHLOSA-N
MW282.45 g/mol
LogP1.45
Rot. Bonds3

About (1S,5R,7S)-7-(hydroxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol

(1S,5R,7S)-7-(hydroxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol (PubChem CID 146018094) has the molecular formula C10H18O3S3 and a molecular weight of 282.45 g/mol. Its IUPAC name is (1S,5R,7S)-7-(hydroxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol.

Molecular Properties

Compound Name(1S,5R,7S)-7-(hydroxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol
PubChem CID146018094
Molecular FormulaC10H18O3S3
Molecular Weight282.45 g/mol
Exact Mass282.04
IUPAC Name(1S,5R,7S)-7-(hydroxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol
SMILESCSC1(SC)SC[C@]2(O)O[C@H](CO)[C@@H]1C2C
InChIInChI=1S/C10H18O3S3/c1-6-8-7(4-11)13-9(6,12)5-16-10(8,14-2)15-3/h6-8,11-12H,4-5H2,1-3H3/t6?,7-,8+,9+/m1/s1
InChIKeyRSUHCKMPFJIWOW-UXGQUHLOSA-N
XLogP1.45
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-7-(hydroxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol?
The IUPAC name of (1S,5R,7S)-7-(hydroxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol (CID 146018094) is (1S,5R,7S)-7-(hydroxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol.
What is the SMILES notation for (1S,5R,7S)-7-(hydroxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol?
The canonical SMILES for (1S,5R,7S)-7-(hydroxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol is CSC1(SC)SC[C@]2(O)O[C@H](CO)[C@@H]1C2C.
What is the InChIKey of (1S,5R,7S)-7-(hydroxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol?
The InChIKey is RSUHCKMPFJIWOW-UXGQUHLOSA-N. The full InChI is InChI=1S/C10H18O3S3/c1-6-8-7(4-11)13-9(6,12)5-16-10(8,14-2)15-3/h6-8,11-12H,4-5H2,1-3H3/t6?,7-,8+,9+/m1/s1.
What are the key properties of (1S,5R,7S)-7-(hydroxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol?
(1S,5R,7S)-7-(hydroxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol has a molecular weight of 282.45 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-7-(hydroxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol is sourced from PubChem (CID 146018094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).